layout: post
title: 构建特殊构型的GROMACS脚本
categories:
- 科
tags:
- gmx
- bash
chem: true
在涉及小分子溶液体系的模拟中, 经常需要构建一些特殊的构型, 如溶剂球, 板块体系(slab)等. 虽然GROMACS提供的gmx select模块可用以获得特定的构型, VMD中也可以使用选择语法或是TCL脚本完成同样的任务, 但使用起来都不是很方便. 前者经常需要先准备tpr文件, 而后者当构型较多时处理较慢. 因此, 我写了一个bash脚本getConf, 用于从一个较大的水(或其他溶剂)盒子中抽取特殊的构型. 这里我简单地介绍下这个脚本的使用.
脚本下载及设置(Linux)
- 下载脚本getConf, 放于自己指定的目录下
- 将脚本变为可执行文件:
chmod u+x getConf
- 执行
./getConf
如果你想在任意目录下使用这个脚本, 可以将其加入path环境变量中, 或是使用alias. 个人建议使用后一种方法. 具体操作是编辑你home目录下的.bashrc文件, 在其中加入一行alias getconf='/路径/getConf'. 然后source ~/.bashrc就可以在任意目录下使用getconf来调用getConf脚本了.
如果想在Windows下使用这个脚本, 你需要一个简单的bash环境以及awk程序. 可用的选择可参看在Windows下执行Linux命令的几种方式.
命令行选项说明
单纯执行getConf, 会给出使用方法的简单提示:
>>>>>>>>>>>>>>>> getConf <<<<<<<<<<<<<<<<
>>>>>>>>>>>>>>>> Jerkwin@gmail.com <<<<<<<<<<<<<<<<
>>>>>>>>>> 2015-08-24 13:48:56 <<<<<<<<<
>> Usage: getConf <File.(gro|xyz)>
{-cent Ibgn:Istp:Iend} # Atom index to define the center
{-geom sph|cyl|cub|slab|hollow} # Geometry of the configuration
{-box a:b:c} # Box size in Angstrom
{-rad Ra:Rb:Rc} # Radius for sph, cyl, cub in Angstrom
{-tran Ta:Tb:Tc} # Translation vector in Angstrom
{-zmin} # Translate based on zmin of atoms
{-dsurf Dsurf} # Distance of center atom from the slab surface
{-pbc x/y/z} # Apply PBC to X/Y/Z
{-out (gro|xyz)} # Output File Format
>> Default: getConf <File.gro> -c 1:1:1 -g sph -b 1f:1f:1f -r 1f:1f:1f -t 0.5f:0.5f:0.5f -p xyz -o gro"
可见, 此脚本的主要功能是, 以指定的原子为中心, 构建(椭)球形, 圆柱形, 立方体, 板块或中空板块的结构, 同时还可以控制这些结构的大小及位置. 脚本可处理gro或xyz格式的输入文件, 输出文件格式也可以选择gro或xyz格式.
下面是几个选项的说明:
此外, 利用-r或-t选项指定数值时可使用两种方法, 一种是以埃为单位的数值, 一种是以输入盒子边长为单位的相对数值(数字后添加f).
应用示例
设我们有一个立方盒子, 其中包含一个Cl^-^和2224个水分子(gro文件).
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol1=new ChemDoodle.TransformCanvas3D('Mol-1', 650,400);Mol1.specs.atoms_resolution_3D = 15;Mol1.specs.bonds_resolution_3D = 15;Mol1.specs.shapes_color = '#fff';Mol1.specs.projectionPerspective_3D = false;Mol1.specs.set3DRepresentation('Ball and Stick');Mol1.specs.crystals_unitCellLineWidth = 1.5;Mol1.handle = null;Mol1.timeout = 15;Mol1.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol1.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol1.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol1.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol1.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224\n 6673\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 40.5242\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.727 0.105 0.430\n 2SOL O 0.960 0.650 0.373\n 2SOL H 0.954 0.638 0.354\n 2SOL H 0.965 0.674 0.365\n 3SOL O 0.659 0.996 0.227\n 3SOL H 0.669 0.975 0.220\n 3SOL H 0.663 0.998 0.251\n 4SOL O 0.618 0.522 0.869\n 4SOL H 0.600 0.523 0.852\n 4SOL H 0.608 0.513 0.890\n 5SOL O 0.696 0.203 0.146\n 5SOL H 0.711 0.186 0.152\n 5SOL H 0.707 0.207 0.124\n 6SOL O 0.968 0.571 0.153\n 6SOL H 0.965 0.580 0.131\n 6SOL H 0.982 0.552 0.146\n 7SOL O 0.805 0.360 0.480\n 7SOL H 0.785 0.348 0.483\n 7SOL H 0.823 0.344 0.483\n 8SOL O 0.678 0.532 0.327\n 8SOL H 0.680 0.541 0.349\n 8SOL H 0.656 0.529 0.321\n 9SOL O 0.942 0.663 0.886\n 9SOL H 0.924 0.677 0.879\n 9SOL H 0.962 0.676 0.885\n 10SOL O 0.475 0.087 0.417\n 10SOL H 0.470 0.085 0.440\n 10SOL H 0.462 0.104 0.406\n 11SOL O 0.066 0.951 0.194\n 11SOL H 0.065 0.961 0.172\n 11SOL H 0.088 0.953 0.200\n 12SOL O 0.361 0.021 0.721\n 12SOL H 0.360 0.045 0.716\n 12SOL H 0.360 0.010 0.701\n 13SOL O 0.234 0.402 0.412\n 13SOL H 0.254 0.415 0.419\n 13SOL H 0.218 0.417 0.403\n 14SOL O 0.395 0.105 0.892\n 14SOL H 0.414 0.090 0.896\n 14SOL H 0.399 0.128 0.900\n 15SOL O 0.576 0.658 0.241\n 15SOL H 0.569 0.641 0.255\n 15SOL H 0.557 0.668 0.230\n 16SOL O 0.275 0.471 0.528\n 16SOL H 0.272 0.447 0.525\n 16SOL H 0.254 0.477 0.537\n 17SOL O 0.867 0.124 0.651\n 17SOL H 0.863 0.141 0.634\n 17SOL H 0.862 0.134 0.672\n 18SOL O 0.261 0.617 0.487\n 18SOL H 0.267 0.599 0.499\n 18SOL H 0.280 0.631 0.489\n 19SOL O 0.808 0.430 0.493\n 19SOL H 0.806 0.407 0.487\n 19SOL H 0.799 0.441 0.474\n 20SOL O 0.951 0.891 0.556\n 20SOL H 0.938 0.891 0.536\n 20SOL H 0.953 0.868 0.560\n 21SOL O 0.470 0.038 0.844\n 21SOL H 0.482 0.017 0.841\n 21SOL H 0.481 0.054 0.833\n 22SOL O 0.992 0.404 0.305\n 22SOL H 1.009 0.408 0.320\n 22SOL H 0.978 0.387 0.315\n 23SOL O 0.377 0.196 0.392\n 23SOL H 0.368 0.217 0.395\n 23SOL H 0.386 0.196 0.370\n 24SOL O 0.741 0.550 0.203\n 24SOL H 0.747 0.528 0.197\n 24SOL H 0.722 0.556 0.190\n 25SOL O 0.400 0.316 0.127\n 25SOL H 0.395 0.294 0.121\n 25SOL H 0.419 0.323 0.116\n 26SOL O 0.217 0.224 0.842\n 26SOL H 0.196 0.225 0.830\n 26SOL H 0.226 0.202 0.838\n 27SOL O 0.934 0.283 0.313\n 27SOL H 0.952 0.269 0.307\n 27SOL H 0.916 0.278 0.297\n 28SOL O 0.550 0.991 0.757\n 28SOL H 0.559 1.013 0.753\n 28SOL H 0.532 0.988 0.743\n 29SOL O 0.708 0.587 0.039\n 29SOL H 0.694 0.585 0.059\n 29SOL H 0.710 0.564 0.032\n 30SOL O 0.392 0.916 0.617\n 30SOL H 0.394 0.922 0.640\n 30SOL H 0.414 0.909 0.610\n 31SOL O 0.810 0.930 0.322\n 31SOL H 0.801 0.945 0.303\n 31SOL H 0.813 0.908 0.315\n 32SOL O 0.838 0.713 0.091\n 32SOL H 0.820 0.729 0.090\n 32SOL H 0.841 0.708 0.115\n 33SOL O 0.316 0.090 0.380\n 33SOL H 0.328 0.081 0.360\n 33SOL H 0.291 0.082 0.378\n 34SOL O 0.950 0.183 0.263\n 34SOL H 0.930 0.196 0.271\n 34SOL H 0.953 0.162 0.276\n 35SOL O 0.985 0.054 0.892\n 35SOL H 0.993 0.056 0.870\n 35SOL H 0.965 0.041 0.890\n 36SOL O 0.906 0.700 0.356\n 36SOL H 0.905 0.679 0.369\n 36SOL H 0.914 0.698 0.333\n 37SOL O 0.752 0.235 0.233\n 37SOL H 0.764 0.248 0.249\n 37SOL H 0.768 0.223 0.221\n 38SOL O 0.505 0.226 0.059\n 38SOL H 0.524 0.241 0.061\n 38SOL H 0.498 0.227 0.036\n 39SOL O 0.406 0.235 0.179\n 39SOL H 0.427 0.244 0.181\n 39SOL H 0.409 0.212 0.184\n 40SOL O 0.798 0.912 0.611\n 40SOL H 0.821 0.913 0.618\n 40SOL H 0.793 0.930 0.596\n 41SOL O 0.758 0.040 0.750\n 41SOL H 0.746 0.020 0.745\n 41SOL H 0.753 0.049 0.773\n 42SOL O 0.191 0.240 0.109\n 42SOL H 0.195 0.217 0.109\n 42SOL H 0.185 0.249 0.087\n 43SOL O 0.401 0.380 0.340\n 43SOL H 0.412 0.359 0.337\n 43SOL H 0.378 0.372 0.341\n 44SOL O 0.820 0.222 0.463\n 44SOL H 0.801 0.238 0.459\n 44SOL H 0.812 0.199 0.461\n 45SOL O 0.528 0.281 0.482\n 45SOL H 0.507 0.273 0.490\n 45SOL H 0.543 0.273 0.500\n 46SOL O 0.440 0.895 0.783\n 46SOL H 0.420 0.880 0.783\n 46SOL H 0.458 0.881 0.775\n 47SOL O 0.835 0.837 0.790\n 47SOL H 0.820 0.837 0.771\n 47SOL H 0.833 0.817 0.803\n 48SOL O 0.302 0.573 0.585\n 48SOL H 0.300 0.551 0.592\n 48SOL H 0.307 0.587 0.605\n 49SOL O 0.025 0.659 0.753\n 49SOL H 0.007 0.668 0.740\n 49SOL H 0.044 0.665 0.742\n 50SOL O 0.864 0.453 0.024\n 50SOL H 0.874 0.437 0.038\n 50SOL H 0.855 0.444 0.004\n 51SOL O 0.960 0.444 0.552\n 51SOL H 0.967 0.467 0.552\n 51SOL H 0.979 0.433 0.544\n 52SOL O 0.332 0.793 0.140\n 52SOL H 0.330 0.777 0.158\n 52SOL H 0.317 0.786 0.124\n 53SOL O 0.098 0.267 0.259\n 53SOL H 0.118 0.260 0.247\n 53SOL H 0.092 0.247 0.269\n 54SOL O 0.046 0.745 0.634\n 54SOL H 0.041 0.755 0.613\n 54SOL H 0.029 0.755 0.647\n 55SOL O 0.734 0.880 0.406\n 55SOL H 0.748 0.898 0.401\n 55SOL H 0.736 0.863 0.390\n 56SOL O 0.230 0.782 0.971\n 56SOL H 0.239 0.804 0.972\n 56SOL H 0.224 0.778 0.949\n 57SOL O 0.296 0.713 0.529\n 57SOL H 0.299 0.690 0.534\n 57SOL H 0.295 0.714 0.505\n 58SOL O 0.627 0.140 0.273\n 58SOL H 0.617 0.119 0.268\n 58SOL H 0.648 0.144 0.263\n 59SOL O 0.411 0.336 0.696\n 59SOL H 0.423 0.356 0.692\n 59SOL H 0.395 0.335 0.678\n 60SOL O 0.177 0.925 0.862\n 60SOL H 0.184 0.946 0.849\n 60SOL H 0.161 0.934 0.878\n 61SOL O 0.281 0.712 0.922\n 61SOL H 0.267 0.709 0.904\n 61SOL H 0.302 0.702 0.916\n 62SOL O 0.516 0.306 0.006\n 62SOL H 0.503 0.313 -0.012\n 62SOL H 0.501 0.306 0.026\n 63SOL O 0.881 0.748 0.487\n 63SOL H 0.893 0.732 0.475\n 63SOL H 0.894 0.752 0.505\n 64SOL O 0.918 0.154 0.336\n 64SOL H 0.903 0.170 0.324\n 64SOL H 0.936 0.167 0.344\n 65SOL O 0.441 0.350 0.024\n 65SOL H 0.443 0.351 0.049\n 65SOL H 0.438 0.326 0.023\n 66SOL O 0.881 0.776 0.562\n 66SOL H 0.857 0.777 0.559\n 66SOL H 0.884 0.757 0.577\n 67SOL O 0.654 0.117 0.334\n 67SOL H 0.644 0.100 0.346\n 67SOL H 0.641 0.122 0.316\n 68SOL O 0.771 0.169 0.843\n 68SOL H 0.762 0.165 0.820\n 68SOL H 0.793 0.169 0.835\n 69SOL O 0.705 0.751 0.332\n 69SOL H 0.727 0.749 0.341\n 69SOL H 0.695 0.771 0.340\n 70SOL O 0.514 0.870 0.833\n 70SOL H 0.524 0.854 0.846\n 70SOL H 0.499 0.881 0.848\n 71SOL O 0.960 0.531 0.972\n 71SOL H 0.950 0.515 0.987\n 71SOL H 0.979 0.519 0.964\n 72SOL O 0.056 0.080 0.294\n 72SOL H 0.045 0.067 0.310\n 72SOL H 0.079 0.079 0.293\n 73SOL O 0.716 0.507 0.727\n 73SOL H 0.735 0.520 0.735\n 73SOL H 0.704 0.520 0.712\n 74SOL O 0.486 0.894 0.439\n 74SOL H 0.499 0.880 0.425\n 74SOL H 0.502 0.901 0.455\n 75SOL O 0.764 0.076 0.814\n 75SOL H 0.757 0.066 0.835\n 75SOL H 0.785 0.068 0.808\n 76SOL O 0.598 0.211 0.053\n 76SOL H 0.587 0.229 0.065\n 76SOL H 0.599 0.191 0.064\n 77SOL O 0.676 0.093 0.053\n 77SOL H 0.681 0.094 0.076\n 77SOL H 0.681 0.114 0.042\n 78SOL O 0.672 0.861 0.973\n 78SOL H 0.664 0.839 0.977\n 78SOL H 0.666 0.870 0.995\n 79SOL O 0.213 0.951 0.257\n 79SOL H 0.207 0.974 0.257\n 79SOL H 0.220 0.941 0.277\n 80SOL O 0.389 0.167 0.955\n 80SOL H 0.378 0.145 0.955\n 80SOL H 0.378 0.178 0.972\n 81SOL O 0.815 0.553 0.349\n 81SOL H 0.811 0.577 0.349\n 81SOL H 0.831 0.550 0.366\n 82SOL O 0.537 0.863 0.910\n 82SOL H 0.551 0.883 0.910\n 82SOL H 0.516 0.873 0.916\n 83SOL O 0.930 0.040 0.162\n 83SOL H 0.925 0.034 0.184\n 83SOL H 0.934 0.063 0.161\n 84SOL O 0.916 0.125 0.096\n 84SOL H 0.921 0.130 0.073\n 84SOL H 0.893 0.127 0.098\n 85SOL O 0.631 0.198 0.137\n 85SOL H 0.655 0.199 0.144\n 85SOL H 0.624 0.177 0.144\n 86SOL O 0.003 0.293 0.263\n 86SOL H 0.003 0.306 0.284\n 86SOL H -0.018 0.299 0.253\n 87SOL O 0.554 0.539 0.940\n 87SOL H 0.573 0.526 0.941\n 87SOL H 0.554 0.558 0.926\n 88SOL O 0.284 0.797 0.233\n 88SOL H 0.301 0.787 0.247\n 88SOL H 0.265 0.790 0.244\n 89SOL O 0.479 0.314 0.703\n 89SOL H 0.484 0.325 0.724\n 89SOL H 0.456 0.317 0.700\n 90SOL O 0.345 0.038 0.002\n 90SOL H 0.339 0.059 0.010\n 90SOL H 0.324 0.027 0.002\n 91SOL O 0.849 0.129 0.504\n 91SOL H 0.828 0.140 0.502\n 91SOL H 0.862 0.146 0.514\n 92SOL O 0.333 0.321 0.976\n 92SOL H 0.322 0.341 0.982\n 92SOL H 0.316 0.305 0.975\n 93SOL O 0.964 0.256 0.468\n 93SOL H 0.956 0.237 0.458\n 93SOL H 0.945 0.264 0.480\n 94SOL O 0.566 0.838 0.003\n 94SOL H 0.545 0.831 -0.004\n 94SOL H 0.573 0.856 -0.012\n 95SOL O 0.417 0.052 0.349\n 95SOL H 0.413 0.043 0.370\n 95SOL H 0.396 0.052 0.339\n 96SOL O 0.758 0.463 0.944\n 96SOL H 0.752 0.486 0.943\n 96SOL H 0.781 0.466 0.946\n 97SOL O 0.743 0.489 0.052\n 97SOL H 0.741 0.465 0.047\n 97SOL H 0.764 0.497 0.041\n 98SOL O 0.263 0.407 0.534\n 98SOL H 0.241 0.403 0.530\n 98SOL H 0.277 0.392 0.521\n 99SOL O 0.566 0.759 0.608\n 99SOL H 0.579 0.777 0.615\n 99SOL H 0.575 0.753 0.588\n 100SOL O 0.943 0.281 0.141\n 100SOL H 0.925 0.269 0.132\n 100SOL H 0.963 0.274 0.131\n 101SOL O 0.974 0.213 0.078\n 101SOL H 0.966 0.193 0.071\n 101SOL H 0.954 0.225 0.076\n 102SOL O 0.952 0.052 0.454\n 102SOL H 0.948 0.030 0.460\n 102SOL H 0.975 0.054 0.452\n 103SOL O 0.624 0.755 0.082\n 103SOL H 0.618 0.756 0.059\n 103SOL H 0.607 0.768 0.093\n 104SOL O 0.995 0.526 0.865\n 104SOL H 0.990 0.509 0.882\n 104SOL H 1.016 0.520 0.855\n 105SOL O 0.783 0.878 0.516\n 105SOL H 0.802 0.890 0.521\n 105SOL H 0.766 0.894 0.517\n 106SOL O 0.760 0.765 0.249\n 106SOL H 0.741 0.775 0.239\n 106SOL H 0.768 0.782 0.263\n 107SOL O 0.481 0.881 0.544\n 107SOL H 0.483 0.865 0.527\n 107SOL H 0.481 0.902 0.534\n 108SOL O 0.140 0.455 0.770\n 108SOL H 0.163 0.449 0.764\n 108SOL H 0.125 0.437 0.765\n 109SOL O 0.610 0.495 0.627\n 109SOL H 0.590 0.508 0.634\n 109SOL H 0.619 0.485 0.646\n 110SOL O 0.921 0.743 0.791\n 110SOL H 0.937 0.725 0.788\n 110SOL H 0.915 0.744 0.814\n 111SOL O 0.350 0.037 0.180\n 111SOL H 0.339 0.046 0.199\n 111SOL H 0.369 0.053 0.173\n 112SOL O 0.768 0.995 0.104\n 112SOL H 0.764 0.992 0.080\n 112SOL H 0.770 0.974 0.114\n 113SOL O 0.676 0.170 0.371\n 113SOL H 0.676 0.185 0.354\n 113SOL H 0.669 0.150 0.361\n 114SOL O 0.283 0.514 0.286\n 114SOL H 0.292 0.493 0.294\n 114SOL H 0.274 0.510 0.264\n 115SOL O 0.693 0.043 0.014\n 115SOL H 0.678 0.059 0.023\n 115SOL H 0.695 0.023 0.028\n 116SOL O 0.809 0.463 0.726\n 116SOL H 0.802 0.443 0.740\n 116SOL H 0.812 0.483 0.740\n 117SOL O 0.912 0.786 0.248\n 117SOL H 0.911 0.804 0.232\n 117SOL H 0.933 0.773 0.247\n 118SOL O 0.732 0.572 0.314\n 118SOL H 0.708 0.570 0.311\n 118SOL H 0.742 0.570 0.292\n 119SOL O 0.214 0.138 0.325\n 119SOL H 0.190 0.141 0.322\n 119SOL H 0.224 0.134 0.304\n 120SOL O 0.566 0.329 0.058\n 120SOL H 0.552 0.338 0.076\n 120SOL H 0.548 0.332 0.041\n 121SOL O 0.871 0.638 0.399\n 121SOL H 0.853 0.651 0.392\n 121SOL H 0.875 0.643 0.422\n 122SOL O 0.076 0.803 0.813\n 122SOL H 0.074 0.788 0.795\n 122SOL H 0.070 0.825 0.804\n 123SOL O 0.574 0.579 0.034\n 123SOL H 0.580 0.561 0.049\n 123SOL H 0.594 0.579 0.019\n 124SOL O 0.911 0.705 0.691\n 124SOL H 0.910 0.707 0.668\n 124SOL H 0.918 0.726 0.700\n 125SOL O 0.468 0.542 0.218\n 125SOL H 0.470 0.562 0.233\n 125SOL H 0.472 0.550 0.195\n 126SOL O 0.762 0.159 0.297\n 126SOL H 0.773 0.168 0.315\n 126SOL H 0.742 0.172 0.294\n 127SOL O 0.874 0.486 0.344\n 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0.664 0.013\n 139SOL O 0.483 0.357 0.596\n 139SOL H 0.485 0.345 0.618\n 139SOL H 0.500 0.350 0.581\n 140SOL O 0.558 0.328 0.377\n 140SOL H 0.556 0.352 0.379\n 140SOL H 0.573 0.324 0.360\n 141SOL O 0.884 0.982 0.103\n 141SOL H 0.890 0.980 0.079\n 141SOL H 0.900 0.971 0.116\n 142SOL O 0.882 0.059 0.650\n 142SOL H 0.892 0.054 0.629\n 142SOL H 0.875 0.082 0.648\n 143SOL O 0.238 0.957 0.752\n 143SOL H 0.217 0.965 0.745\n 143SOL H 0.234 0.955 0.775\n 144SOL O 0.460 0.300 0.393\n 144SOL H 0.479 0.289 0.402\n 144SOL H 0.468 0.319 0.383\n 145SOL O 0.544 0.876 0.223\n 145SOL H 0.541 0.852 0.226\n 145SOL H 0.564 0.879 0.235\n 146SOL O 0.882 0.247 0.943\n 146SOL H 0.862 0.239 0.954\n 146SOL H 0.872 0.262 0.928\n 147SOL O 0.914 0.022 0.033\n 147SOL H 0.904 0.040 0.042\n 147SOL H 0.926 0.027 0.012\n 148SOL O 0.701 0.680 0.605\n 148SOL H 0.677 0.677 0.615\n 148SOL H 0.703 0.660 0.591\n 149SOL O 0.157 0.034 0.852\n 149SOL H 0.172 0.051 0.847\n 149SOL H 0.152 0.035 0.875\n 150SOL O 0.141 0.472 0.671\n 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0.502 0.843\n 1787SOL H 0.394 0.496 0.865\n 1787SOL H 0.397 0.484 0.828\n 1788SOL O 0.843 0.619 0.081\n 1788SOL H 0.848 0.609 0.103\n 1788SOL H 0.836 0.600 0.069\n 1789SOL O 0.567 0.377 0.653\n 1789SOL H 0.545 0.386 0.654\n 1789SOL H 0.580 0.378 0.674\n 1790SOL O 0.825 0.368 0.320\n 1790SOL H 0.819 0.375 0.298\n 1790SOL H 0.839 0.350 0.317\n 1791SOL O 0.306 0.384 0.793\n 1791SOL H 0.286 0.379 0.806\n 1791SOL H 0.299 0.385 0.770\n 1792SOL O 0.111 0.888 0.409\n 1792SOL H 0.113 0.910 0.397\n 1792SOL H 0.134 0.878 0.407\n 1793SOL O 0.136 0.765 0.931\n 1793SOL H 0.149 0.746 0.938\n 1793SOL H 0.129 0.767 0.907\n 1794SOL O 0.560 0.489 0.478\n 1794SOL H 0.552 0.470 0.467\n 1794SOL H 0.540 0.499 0.487\n 1795SOL O 0.751 0.739 0.879\n 1795SOL H 0.736 0.722 0.872\n 1795SOL H 0.737 0.756 0.887\n 1796SOL O 0.258 0.365 0.128\n 1796SOL H 0.248 0.386 0.122\n 1796SOL H 0.280 0.373 0.133\n 1797SOL O 0.357 0.531 0.675\n 1797SOL H 0.374 0.516 0.670\n 1797SOL H 0.366 0.552 0.673\n 1798SOL O 0.232 0.299 0.099\n 1798SOL H 0.222 0.279 0.107\n 1798SOL H 0.250 0.301 0.114\n 1799SOL O 0.976 0.684 0.967\n 1799SOL H 0.990 0.690 0.948\n 1799SOL H 0.953 0.686 0.964\n 1800SOL O 0.676 0.460 0.478\n 1800SOL H 0.667 0.477 0.464\n 1800SOL H 0.699 0.466 0.483\n 1801SOL O 0.605 0.807 0.796\n 1801SOL H 0.619 0.797 0.779\n 1801SOL H 0.584 0.795 0.796\n 1802SOL O 0.253 0.915 0.542\n 1802SOL H 0.274 0.913 0.553\n 1802SOL H 0.261 0.920 0.520\n 1803SOL O 0.508 0.624 0.194\n 1803SOL H 0.483 0.619 0.191\n 1803SOL H 0.508 0.646 0.203\n 1804SOL O 0.290 0.189 0.174\n 1804SOL H 0.291 0.185 0.150\n 1804SOL H 0.278 0.209 0.174\n 1805SOL O 0.400 0.192 0.460\n 1805SOL H 0.418 0.179 0.456\n 1805SOL H 0.390 0.194 0.438\n 1806SOL O 0.552 0.051 0.300\n 1806SOL H 0.550 0.065 0.319\n 1806SOL H 0.537 0.032 0.299\n 1807SOL O 0.450 0.562 0.643\n 1807SOL H 0.446 0.538 0.641\n 1807SOL H 0.452 0.559 0.667\n 1808SOL O 0.117 0.470 0.520\n 1808SOL H 0.135 0.459 0.509\n 1808SOL H 0.112 0.490 0.508\n 1809SOL O 0.052 0.457 0.705\n 1809SOL H 0.052 0.449 0.727\n 1809SOL H 0.052 0.482 0.707\n 1810SOL O 0.298 0.916 0.108\n 1810SOL H 0.289 0.937 0.114\n 1810SOL H 0.322 0.919 0.107\n 1811SOL O 0.232 0.951 0.054\n 1811SOL H 0.243 0.962 0.070\n 1811SOL H 0.208 0.951 0.057\n 1812SOL O 0.893 0.882 0.960\n 1812SOL H 0.894 0.898 0.976\n 1812SOL H 0.915 0.877 0.953\n 1813SOL O 0.289 0.866 0.317\n 1813SOL H 0.281 0.844 0.325\n 1813SOL H 0.304 0.869 0.337\n 1814SOL O 0.366 0.534 0.945\n 1814SOL H 0.355 0.538 0.966\n 1814SOL H 0.366 0.553 0.932\n 1815SOL O 0.161 0.627 0.232\n 1815SOL H 0.149 0.648 0.234\n 1815SOL H 0.160 0.618 0.254\n 1816SOL O 0.592 0.613 0.770\n 1816SOL H 0.591 0.618 0.794\n 1816SOL H 0.584 0.590 0.768\n 1817SOL O 0.457 0.508 0.030\n 1817SOL H 0.444 0.506 0.050\n 1817SOL H 0.471 0.527 0.033\n 1818SOL O 0.260 0.126 0.274\n 1818SOL H 0.252 0.120 0.253\n 1818SOL H 0.273 0.145 0.269\n 1819SOL O 0.497 0.916 0.116\n 1819SOL H 0.495 0.939 0.116\n 1819SOL H 0.519 0.911 0.126\n 1820SOL O 0.120 0.030 0.221\n 1820SOL H 0.110 0.051 0.212\n 1820SOL H 0.106 0.022 0.239\n 1821SOL O 0.461 0.089 0.306\n 1821SOL H 0.452 0.101 0.287\n 1821SOL H 0.442 0.090 0.320\n 1822SOL O 0.200 0.396 0.518\n 1822SOL H 0.201 0.384 0.498\n 1822SOL H 0.194 0.380 0.535\n 1823SOL O 0.762 0.968 0.838\n 1823SOL H 0.778 0.969 0.820\n 1823SOL H 0.762 0.947 0.849\n 1824SOL O 0.594 0.467 0.718\n 1824SOL H 0.605 0.481 0.703\n 1824SOL H 0.601 0.474 0.739\n 1825SOL O 0.687 0.049 0.355\n 1825SOL H 0.708 0.040 0.356\n 1825SOL H 0.681 0.062 0.375\n 1826SOL O 0.859 0.417 0.120\n 1826SOL H 0.876 0.426 0.135\n 1826SOL H 0.836 0.425 0.127\n 1827SOL O 0.917 0.484 0.430\n 1827SOL H 0.923 0.467 0.445\n 1827SOL H 0.893 0.483 0.429\n 1828SOL O 0.567 0.541 0.744\n 1828SOL H 0.583 0.539 0.725\n 1828SOL H 0.563 0.519 0.753\n 1829SOL O 0.015 0.381 0.860\n 1829SOL H 0.023 0.364 0.875\n 1829SOL H 0.007 0.368 0.842\n 1830SOL O 0.183 0.001 0.550\n 1830SOL H 0.173 0.012 0.570\n 1830SOL H 0.191 -0.021 0.554\n 1831SOL O 0.686 0.836 0.504\n 1831SOL H 0.688 0.812 0.506\n 1831SOL H 0.696 0.846 0.523\n 1832SOL O 0.398 0.852 0.825\n 1832SOL H 0.385 0.844 0.807\n 1832SOL H 0.386 0.871 0.835\n 1833SOL O 0.947 0.513 0.538\n 1833SOL H 0.943 0.508 0.516\n 1833SOL H 0.925 0.518 0.547\n 1834SOL O 0.867 0.641 0.313\n 1834SOL H 0.854 0.660 0.306\n 1834SOL H 0.853 0.622 0.312\n 1835SOL O 0.144 0.969 0.638\n 1835SOL H 0.130 0.954 0.625\n 1835SOL H 0.131 0.976 0.656\n 1836SOL O 0.788 0.521 0.673\n 1836SOL H 0.767 0.526 0.683\n 1836SOL H 0.791 0.498 0.677\n 1837SOL O 0.312 0.861 0.223\n 1837SOL H 0.332 0.862 0.237\n 1837SOL H 0.302 0.839 0.227\n 1838SOL O 0.168 0.496 0.081\n 1838SOL H 0.160 0.517 0.088\n 1838SOL H 0.165 0.497 0.057\n 1839SOL O 0.505 0.489 0.950\n 1839SOL H 0.510 0.511 0.942\n 1839SOL H 0.516 0.488 0.971\n 1840SOL O 0.255 0.070 0.380\n 1840SOL H 0.254 0.062 0.403\n 1840SOL H 0.235 0.083 0.381\n 1841SOL O 0.047 0.058 0.927\n 1841SOL H 0.024 0.059 0.917\n 1841SOL H 0.043 0.058 0.951\n 1842SOL O 0.279 0.539 0.921\n 1842SOL H 0.287 0.534 0.898\n 1842SOL H 0.255 0.543 0.916\n 1843SOL O 0.058 0.989 0.123\n 1843SOL H 0.046 1.008 0.134\n 1843SOL H 0.044 0.975 0.109\n 1844SOL O 0.789 0.040 0.355\n 1844SOL H 0.775 0.021 0.354\n 1844SOL H 0.776 0.058 0.361\n 1845SOL O 0.748 0.118 0.722\n 1845SOL H 0.748 0.127 0.744\n 1845SOL H 0.747 0.094 0.726\n 1846SOL O 0.231 0.664 0.207\n 1846SOL H 0.234 0.669 0.230\n 1846SOL H 0.209 0.670 0.200\n 1847SOL O 0.932 0.535 0.195\n 1847SOL H 0.941 0.522 0.211\n 1847SOL H 0.949 0.548 0.185\n 1848SOL O 0.969 0.080 0.079\n 1848SOL H 0.968 0.057 0.075\n 1848SOL H 0.952 0.082 0.095\n 1849SOL O 0.158 0.580 0.816\n 1849SOL H 0.175 0.592 0.824\n 1849SOL H 0.169 0.557 0.814\n 1850SOL O 0.431 0.913 0.259\n 1850SOL H 0.427 0.936 0.262\n 1850SOL H 0.450 0.910 0.247\n 1851SOL O 0.095 0.121 0.945\n 1851SOL H 0.103 0.119 0.968\n 1851SOL H 0.078 0.103 0.941\n 1852SOL O 0.167 0.039 0.435\n 1852SOL H 0.144 0.043 0.428\n 1852SOL H 0.166 0.015 0.439\n 1853SOL O 0.098 0.407 0.254\n 1853SOL H 0.078 0.394 0.258\n 1853SOL H 0.090 0.429 0.252\n 1854SOL O 0.202 0.170 0.895\n 1854SOL H 0.208 0.187 0.879\n 1854SOL H 0.218 0.153 0.895\n 1855SOL O 0.478 0.683 0.096\n 1855SOL H 0.490 0.703 0.092\n 1855SOL H 0.479 0.672 0.075\n 1856SOL O 0.632 0.572 0.916\n 1856SOL H 0.616 0.560 0.904\n 1856SOL H 0.627 0.574 0.939\n 1857SOL O 0.605 0.991 0.439\n 1857SOL H 0.581 0.987 0.431\n 1857SOL H 0.608 0.985 0.462\n 1858SOL O 0.397 0.651 0.565\n 1858SOL H 0.417 0.660 0.561\n 1858SOL H 0.380 0.660 0.551\n 1859SOL O 0.551 0.605 0.295\n 1859SOL H 0.528 0.599 0.288\n 1859SOL H 0.564 0.587 0.287\n 1860SOL O 0.680 0.548 0.833\n 1860SOL H 0.690 0.570 0.836\n 1860SOL H 0.671 0.540 0.855\n 1861SOL O 0.790 0.547 0.846\n 1861SOL H 0.804 0.527 0.845\n 1861SOL H 0.770 0.538 0.855\n 1862SOL O 0.624 0.395 0.709\n 1862SOL H 0.637 0.381 0.724\n 1862SOL H 0.614 0.411 0.725\n 1863SOL O 0.467 0.593 0.933\n 1863SOL H 0.477 0.607 0.949\n 1863SOL H 0.458 0.575 0.946\n 1864SOL O 0.459 0.004 0.061\n 1864SOL H 0.442 0.015 0.074\n 1864SOL H 0.458 -0.018 0.068\n 1865SOL O 0.849 0.772 0.834\n 1865SOL H 0.852 0.772 0.857\n 1865SOL H 0.861 0.753 0.828\n 1866SOL O 0.082 0.314 0.993\n 1866SOL H 0.100 0.299 0.997\n 1866SOL H 0.091 0.335 0.989\n 1867SOL O 0.804 0.209 0.202\n 1867SOL H 0.826 0.203 0.210\n 1867SOL H 0.804 0.208 0.177\n 1868SOL O 0.707 0.296 0.125\n 1868SOL H 0.713 0.319 0.126\n 1868SOL H 0.683 0.296 0.120\n 1869SOL O 0.552 0.908 0.787\n 1869SOL H 0.548 0.904 0.809\n 1869SOL H 0.551 0.932 0.784\n 1870SOL O 0.505 0.081 0.115\n 1870SOL H 0.512 0.072 0.094\n 1870SOL H 0.492 0.065 0.127\n 1871SOL O 0.646 0.539 0.775\n 1871SOL H 0.659 0.546 0.792\n 1871SOL H 0.643 0.515 0.779\n 1872SOL O 0.377 0.376 0.747\n 1872SOL H 0.381 0.362 0.730\n 1872SOL H 0.364 0.395 0.739\n 1873SOL O 0.355 0.640 0.814\n 1873SOL H 0.375 0.652 0.811\n 1873SOL H 0.345 0.647 0.834\n 1874SOL O 0.496 0.686 0.404\n 1874SOL H 0.519 0.690 0.395\n 1874SOL H 0.500 0.671 0.424\n 1875SOL O 0.197 0.935 0.573\n 1875SOL H 0.217 0.927 0.561\n 1875SOL H 0.183 0.919 0.584\n 1876SOL O 0.778 0.115 0.200\n 1876SOL H 0.786 0.093 0.194\n 1876SOL H 0.797 0.127 0.208\n 1877SOL O 0.235 0.924 0.466\n 1877SOL H 0.248 0.904 0.458\n 1877SOL H 0.252 0.940 0.468\n 1878SOL O 0.432 0.737 0.965\n 1878SOL H 0.453 0.738 0.955\n 1878SOL H 0.431 0.751 0.983\n 1879SOL O 0.120 0.091 0.281\n 1879SOL H 0.133 0.082 0.299\n 1879SOL H 0.128 0.078 0.263\n 1880SOL O 0.083 0.794 0.717\n 1880SOL H 0.078 0.814 0.705\n 1880SOL H 0.100 0.804 0.732\n 1881SOL O 0.197 0.295 0.736\n 1881SOL H 0.215 0.310 0.741\n 1881SOL H 0.198 0.289 0.713\n 1882SOL O 0.042 0.366 0.264\n 1882SOL H 0.019 0.373 0.267\n 1882SOL H 0.043 0.346 0.252\n 1883SOL O 0.175 0.930 0.499\n 1883SOL H 0.195 0.920 0.491\n 1883SOL H 0.177 0.930 0.522\n 1884SOL O 0.683 0.823 0.605\n 1884SOL H 0.688 0.839 0.587\n 1884SOL H 0.671 0.834 0.623\n 1885SOL O 0.657 0.428 0.316\n 1885SOL H 0.677 0.442 0.319\n 1885SOL H 0.642 0.438 0.332\n 1886SOL O 0.398 0.273 0.503\n 1886SOL H 0.391 0.251 0.498\n 1886SOL H 0.413 0.270 0.522\n 1887SOL O 0.007 0.195 0.447\n 1887SOL H 0.009 0.177 0.431\n 1887SOL H 0.021 0.214 0.441\n 1888SOL O 0.904 0.502 0.873\n 1888SOL H 0.884 0.499 0.859\n 1888SOL H 0.916 0.521 0.861\n 1889SOL O 0.802 0.624 0.152\n 1889SOL H 0.791 0.605 0.146\n 1889SOL H 0.791 0.631 0.173\n 1890SOL O 0.618 0.073 0.113\n 1890SOL H 0.617 0.093 0.127\n 1890SOL H 0.606 0.056 0.123\n 1891SOL O 0.747 0.009 0.628\n 1891SOL H 0.739 0.028 0.638\n 1891SOL H 0.765 0.000 0.642\n 1892SOL O 0.991 0.636 0.507\n 1892SOL H 0.989 0.618 0.491\n 1892SOL H 1.014 0.644 0.506\n 1893SOL O 0.363 0.340 0.916\n 1893SOL H 0.345 0.344 0.899\n 1893SOL H 0.354 0.340 0.938\n 1894SOL O 0.543 0.658 0.739\n 1894SOL H 0.526 0.663 0.757\n 1894SOL H 0.560 0.648 0.752\n 1895SOL O 0.026 0.657 0.071\n 1895SOL H 0.027 0.642 0.090\n 1895SOL H 0.006 0.670 0.073\n 1896SOL O 0.212 0.229 0.763\n 1896SOL H 0.234 0.227 0.773\n 1896SOL H 0.209 0.253 0.761\n 1897SOL O 0.513 0.958 0.712\n 1897SOL H 0.518 0.937 0.702\n 1897SOL H 0.524 0.974 0.697\n 1898SOL O 0.506 0.766 0.664\n 1898SOL H 0.525 0.761 0.650\n 1898SOL H 0.493 0.781 0.650\n 1899SOL O 0.457 0.152 0.018\n 1899SOL H 0.455 0.145 -0.005\n 1899SOL H 0.480 0.149 0.024\n 1900SOL O 0.317 0.155 0.379\n 1900SOL H 0.338 0.165 0.382\n 1900SOL H 0.320 0.131 0.381\n 1901SOL O 0.439 0.647 0.254\n 1901SOL H 0.432 0.670 0.250\n 1901SOL H 0.435 0.633 0.233\n 1902SOL O 0.112 0.845 0.505\n 1902SOL H 0.095 0.838 0.520\n 1902SOL H 0.104 0.866 0.496\n 1903SOL O 0.969 0.748 0.253\n 1903SOL H 0.989 0.753 0.240\n 1903SOL H 0.975 0.755 0.274\n 1904SOL O 0.667 0.342 0.729\n 1904SOL H 0.667 0.329 0.710\n 1904SOL H 0.675 0.330 0.748\n 1905SOL O 0.521 0.277 0.415\n 1905SOL H 0.528 0.277 0.438\n 1905SOL H 0.535 0.294 0.405\n 1906SOL O 0.447 0.258 0.936\n 1906SOL H 0.426 0.268 0.933\n 1906SOL H 0.461 0.276 0.944\n 1907SOL O 0.456 0.093 0.531\n 1907SOL H 0.446 0.078 0.548\n 1907SOL H 0.460 0.114 0.542\n 1908SOL O 0.331 0.361 0.346\n 1908SOL H 0.313 0.369 0.363\n 1908SOL H 0.320 0.362 0.325\n 1909SOL O 0.846 0.443 0.803\n 1909SOL H 0.861 0.426 0.811\n 1909SOL H 0.836 0.435 0.783\n 1910SOL O 0.153 0.221 0.819\n 1910SOL H 0.137 0.217 0.837\n 1910SOL H 0.145 0.207 0.803\n 1911SOL O 0.365 0.890 0.299\n 1911SOL H 0.384 0.900 0.291\n 1911SOL H 0.346 0.903 0.295\n 1912SOL O 0.545 0.107 0.167\n 1912SOL H 0.532 0.092 0.153\n 1912SOL H 0.530 0.115 0.182\n 1913SOL O 0.361 0.843 0.083\n 1913SOL H 0.338 0.838 0.089\n 1913SOL H 0.369 0.820 0.087\n 1914SOL O 0.801 0.932 0.217\n 1914SOL H 0.800 0.947 0.235\n 1914SOL H 0.802 0.910 0.225\n 1915SOL O 0.649 0.053 0.423\n 1915SOL H 0.642 0.077 0.427\n 1915SOL H 0.634 0.041 0.436\n 1916SOL O 0.710 0.797 0.858\n 1916SOL H 0.708 0.785 0.837\n 1916SOL H 0.694 0.814 0.861\n 1917SOL O 0.974 0.396 0.057\n 1917SOL H 0.986 0.384 0.039\n 1917SOL H 0.990 0.412 0.062\n 1918SOL O 0.559 0.824 0.421\n 1918SOL H 0.561 0.826 0.396\n 1918SOL H 0.575 0.810 0.430\n 1919SOL O 0.339 0.931 0.047\n 1919SOL H 0.347 0.909 0.039\n 1919SOL H 0.317 0.930 0.055\n 1920SOL O 0.598 0.713 0.789\n 1920SOL H 0.612 0.703 0.773\n 1920SOL H 0.612 0.724 0.806\n 1921SOL O 0.296 0.954 0.467\n 1921SOL H 0.312 0.964 0.481\n 1921SOL H 0.305 0.964 0.447\n 1922SOL O 0.412 0.053 0.417\n 1922SOL H 0.410 0.043 0.439\n 1922SOL H 0.431 0.067 0.423\n 1923SOL O 0.080 0.854 0.906\n 1923SOL H 0.064 0.850 0.922\n 1923SOL H 0.077 0.837 0.891\n 1924SOL O 0.767 0.830 0.013\n 1924SOL H 0.758 0.838 0.034\n 1924SOL H 0.790 0.838 0.017\n 1925SOL O 0.512 0.341 0.317\n 1925SOL H 0.526 0.338 0.334\n 1925SOL H 0.520 0.324 0.302\n 1926SOL O 0.126 0.896 0.057\n 1926SOL H 0.115 0.913 0.072\n 1926SOL H 0.114 0.876 0.061\n 1927SOL O 0.468 0.927 0.326\n 1927SOL H 0.460 0.922 0.305\n 1927SOL H 0.485 0.942 0.321\n 1928SOL O 0.746 0.830 0.637\n 1928SOL H 0.722 0.832 0.628\n 1928SOL H 0.751 0.848 0.652\n 1929SOL O 0.893 0.831 0.372\n 1929SOL H 0.897 0.807 0.376\n 1929SOL H 0.872 0.837 0.381\n 1930SOL O 0.874 0.543 0.457\n 1930SOL H 0.872 0.561 0.472\n 1930SOL H 0.894 0.549 0.445\n 1931SOL O 0.622 0.567 0.987\n 1931SOL H 0.628 0.545 0.992\n 1931SOL H 0.635 0.582 0.999\n 1932SOL O 0.859 0.103 0.846\n 1932SOL H 0.864 0.123 0.858\n 1932SOL H 0.881 0.094 0.842\n 1933SOL O 0.538 0.138 0.899\n 1933SOL H 0.560 0.130 0.891\n 1933SOL H 0.539 0.132 0.922\n 1934SOL O 0.525 0.874 0.624\n 1934SOL H 0.541 0.858 0.627\n 1934SOL H 0.537 0.894 0.618\n 1935SOL O 0.030 0.988 0.921\n 1935SOL H 0.047 1.004 0.916\n 1935SOL H 0.013 0.992 0.906\n 1936SOL O 0.897 0.098 0.727\n 1936SOL H 0.874 0.097 0.723\n 1936SOL H 0.903 0.076 0.719\n 1937SOL O 0.892 0.134 0.216\n 1937SOL H 0.902 0.128 0.238\n 1937SOL H 0.890 0.157 0.217\n 1938SOL O 0.496 0.386 0.028\n 1938SOL H 0.511 0.387 0.009\n 1938SOL H 0.479 0.372 0.020\n 1939SOL O 0.139 0.058 0.675\n 1939SOL H 0.144 0.082 0.676\n 1939SOL H 0.157 0.048 0.661\n 1940SOL O 0.226 0.553 0.226\n 1940SOL H 0.222 0.561 0.204\n 1940SOL H 0.235 0.531 0.222\n 1941SOL O 0.088 0.154 0.544\n 1941SOL H 0.063 0.157 0.544\n 1941SOL H 0.091 0.151 0.567\n 1942SOL O 0.172 0.950 0.127\n 1942SOL H 0.180 0.928 0.120\n 1942SOL H 0.158 0.949 0.146\n 1943SOL O 0.237 0.797 0.189\n 1943SOL H 0.232 0.819 0.200\n 1943SOL H 0.256 0.789 0.198\n 1944SOL O 0.684 0.733 0.217\n 1944SOL H 0.672 0.722 0.200\n 1944SOL H 0.705 0.723 0.213\n 1945SOL O 0.902 0.551 0.062\n 1945SOL H 0.891 0.547 0.040\n 1945SOL H 0.889 0.568 0.072\n 1946SOL O 0.122 0.263 0.124\n 1946SOL H 0.120 0.286 0.118\n 1946SOL H 0.143 0.256 0.113\n 1947SOL O 0.278 0.731 0.989\n 1947SOL H 0.281 0.725 0.967\n 1947SOL H 0.266 0.752 0.987\n 1948SOL O 0.894 0.355 0.702\n 1948SOL H 0.875 0.342 0.704\n 1948SOL H 0.912 0.339 0.704\n 1949SOL O 0.312 0.920 0.685\n 1949SOL H 0.289 0.910 0.685\n 1949SOL H 0.326 0.902 0.679\n 1950SOL O 0.036 0.819 0.944\n 1950SOL H 0.040 0.822 0.967\n 1950SOL H 0.051 0.803 0.936\n 1951SOL O 0.452 0.387 0.687\n 1951SOL H 0.472 0.377 0.692\n 1951SOL H 0.447 0.405 0.704\n 1952SOL O 0.172 0.363 0.407\n 1952SOL H 0.168 0.340 0.408\n 1952SOL H 0.160 0.369 0.426\n 1953SOL O 0.134 0.388 0.134\n 1953SOL H 0.137 0.379 0.157\n 1953SOL H 0.121 0.407 0.135\n 1954SOL O 0.739 0.804 0.072\n 1954SOL H 0.763 0.797 0.072\n 1954SOL H 0.729 0.788 0.057\n 1955SOL O 0.382 0.524 0.304\n 1955SOL H 0.398 0.521 0.286\n 1955SOL H 0.371 0.502 0.306\n 1956SOL O 0.032 0.008 0.228\n 1956SOL H 0.010 0.002 0.238\n 1956SOL H 0.039 -0.014 0.222\n 1957SOL O 0.427 0.722 0.575\n 1957SOL H 0.441 0.729 0.558\n 1957SOL H 0.417 0.743 0.585\n 1958SOL O 0.942 0.315 0.242\n 1958SOL H 0.937 0.333 0.259\n 1958SOL H 0.938 0.326 0.221\n 1959SOL O 0.963 0.796 0.774\n 1959SOL H 0.984 0.784 0.771\n 1959SOL H 0.947 0.779 0.780\n 1960SOL O 0.168 0.357 0.325\n 1960SOL H 0.191 0.361 0.334\n 1960SOL H 0.175 0.343 0.307\n 1961SOL O 0.785 0.466 0.438\n 1961SOL H 0.771 0.480 0.450\n 1961SOL H 0.773 0.446 0.430\n 1962SOL O 0.289 0.807 0.021\n 1962SOL H 0.276 0.827 0.027\n 1962SOL H 0.304 0.813 0.005\n 1963SOL O 0.287 0.217 0.545\n 1963SOL H 0.298 0.237 0.541\n 1963SOL H 0.301 0.210 0.562\n 1964SOL O 0.893 0.844 0.290\n 1964SOL H 0.896 0.823 0.302\n 1964SOL H 0.909 0.841 0.273\n 1965SOL O 0.361 0.309 0.842\n 1965SOL H 0.367 0.332 0.837\n 1965SOL H 0.340 0.310 0.851\n 1966SOL O 0.943 0.169 0.137\n 1966SOL H 0.965 0.172 0.128\n 1966SOL H 0.935 0.149 0.128\n 1967SOL O 0.343 0.786 0.876\n 1967SOL H 0.352 0.800 0.894\n 1967SOL H 0.323 0.779 0.885\n 1968SOL O 0.549 0.935 0.629\n 1968SOL H 0.537 0.950 0.612\n 1968SOL H 0.571 0.936 0.621\n 1969SOL O 0.603 0.656 0.831\n 1969SOL H 0.592 0.653 0.852\n 1969SOL H 0.595 0.677 0.823\n 1970SOL O 0.313 0.737 0.186\n 1970SOL H 0.326 0.716 0.183\n 1970SOL H 0.320 0.746 0.207\n 1971SOL O 0.597 0.434 0.935\n 1971SOL H 0.581 0.419 0.926\n 1971SOL H 0.611 0.420 0.950\n 1972SOL O 0.132 0.815 0.763\n 1972SOL H 0.127 0.800 0.780\n 1972SOL H 0.156 0.815 0.760\n 1973SOL O 0.929 0.592 0.535\n 1973SOL H 0.929 0.615 0.543\n 1973SOL H 0.926 0.578 0.553\n 1974SOL O 0.291 0.435 0.446\n 1974SOL H 0.309 0.451 0.445\n 1974SOL H 0.274 0.440 0.461\n 1975SOL O 0.034 0.321 0.894\n 1975SOL H 0.033 0.307 0.875\n 1975SOL H 0.056 0.320 0.901\n 1976SOL O 0.753 0.717 0.206\n 1976SOL H 0.760 0.735 0.220\n 1976SOL H 0.763 0.719 0.185\n 1977SOL O 0.808 0.920 0.420\n 1977SOL H 0.788 0.928 0.429\n 1977SOL H 0.816 0.938 0.405\n 1978SOL O 0.916 0.715 0.091\n 1978SOL H 0.895 0.724 0.083\n 1978SOL H 0.929 0.732 0.102\n 1979SOL O 0.756 0.856 0.798\n 1979SOL H 0.742 0.872 0.809\n 1979SOL H 0.770 0.848 0.815\n 1980SOL O 0.581 0.905 0.984\n 1980SOL H 0.569 0.923 0.993\n 1980SOL H 0.581 0.912 0.961\n 1981SOL O 0.179 0.242 0.516\n 1981SOL H 0.158 0.247 0.527\n 1981SOL H 0.194 0.250 0.533\n 1982SOL O 0.391 0.988 0.604\n 1982SOL H 0.386 0.969 0.591\n 1982SOL H 0.412 0.983 0.615\n 1983SOL O 0.350 0.674 0.112\n 1983SOL H 0.345 0.654 0.099\n 1983SOL H 0.340 0.691 0.098\n 1984SOL O 0.534 0.145 0.426\n 1984SOL H 0.553 0.147 0.414\n 1984SOL H 0.515 0.134 0.417\n 1985SOL O 0.085 0.800 0.158\n 1985SOL H 0.077 0.814 0.174\n 1985SOL H 0.076 0.812 0.138\n 1986SOL O 0.643 0.680 0.542\n 1986SOL H 0.642 0.679 0.518\n 1986SOL H 0.649 0.659 0.549\n 1987SOL O 0.608 0.081 0.049\n 1987SOL H 0.604 0.069 0.069\n 1987SOL H 0.630 0.087 0.054\n 1988SOL O 0.297 0.238 0.322\n 1988SOL H 0.318 0.240 0.311\n 1988SOL H 0.306 0.241 0.345\n 1989SOL O 0.029 0.853 0.726\n 1989SOL H 0.034 0.864 0.706\n 1989SOL H 0.006 0.856 0.728\n 1990SOL O 0.812 0.889 0.870\n 1990SOL H 0.800 0.867 0.868\n 1990SOL H 0.796 0.903 0.880\n 1991SOL O 0.021 0.315 0.965\n 1991SOL H 0.041 0.311 0.977\n 1991SOL H 0.028 0.320 0.941\n 1992SOL O 0.295 0.068 0.929\n 1992SOL H 0.296 0.080 0.949\n 1992SOL H 0.306 0.080 0.911\n 1993SOL O 0.343 0.086 0.707\n 1993SOL H 0.323 0.071 0.704\n 1993SOL H 0.333 0.101 0.721\n 1994SOL O 0.090 0.719 0.849\n 1994SOL H 0.106 0.702 0.853\n 1994SOL H 0.072 0.707 0.856\n 1995SOL O 0.507 0.322 0.644\n 1995SOL H 0.531 0.323 0.647\n 1995SOL H 0.501 0.325 0.667\n 1996SOL O 0.284 0.195 0.051\n 1996SOL H 0.269 0.211 0.039\n 1996SOL H 0.302 0.207 0.058\n 1997SOL O 0.971 0.069 0.609\n 1997SOL H 0.979 0.047 0.603\n 1997SOL H 0.984 0.074 0.629\n 1998SOL O 0.174 0.022 0.626\n 1998SOL H 0.166 -0.001 0.625\n 1998SOL H 0.199 0.021 0.627\n 1999SOL O 0.541 0.976 0.412\n 1999SOL H 0.528 0.956 0.412\n 1999SOL H 0.525 0.994 0.412\n 2000SOL O 0.180 0.354 0.580\n 2000SOL H 0.180 0.377 0.588\n 2000SOL H 0.156 0.353 0.573\n 2001SOL O 0.961 0.593 0.627\n 2001SOL H 0.967 0.581 0.647\n 2001SOL H 0.982 0.591 0.615\n 2002SOL O 0.097 0.405 0.925\n 2002SOL H 0.080 0.418 0.915\n 2002SOL H 0.118 0.417 0.921\n 2003SOL O 0.350 0.864 0.653\n 2003SOL H 0.366 0.864 0.634\n 2003SOL H 0.355 0.846 0.669\n 2004SOL O 0.425 0.675 0.465\n 2004SOL H 0.421 0.654 0.454\n 2004SOL H 0.427 0.689 0.446\n 2005SOL O 0.650 0.667 0.478\n 2005SOL H 0.643 0.647 0.468\n 2005SOL H 0.673 0.662 0.482\n 2006SOL O 0.372 0.660 0.682\n 2006SOL H 0.370 0.668 0.660\n 2006SOL H 0.349 0.655 0.688\n 2007SOL O 0.905 0.050 0.591\n 2007SOL H 0.893 0.064 0.578\n 2007SOL H 0.927 0.058 0.593\n 2008SOL O 0.198 0.023 0.273\n 2008SOL H 0.219 0.031 0.283\n 2008SOL H 0.195 0.030 0.250\n 2009SOL O 0.536 0.341 0.556\n 2009SOL H 0.559 0.348 0.552\n 2009SOL H 0.535 0.319 0.547\n 2010SOL O 0.330 0.174 0.997\n 2010SOL H 0.322 0.182 0.976\n 2010SOL H 0.315 0.181 1.014\n 2011SOL O 0.033 0.531 0.202\n 2011SOL H 0.053 0.539 0.193\n 2011SOL H 0.025 0.554 0.210\n 2012SOL O 0.202 0.849 0.212\n 2012SOL H 0.208 0.869 0.199\n 2012SOL H 0.188 0.838 0.199\n 2013SOL O 0.308 0.256 0.242\n 2013SOL H 0.311 0.265 0.220\n 2013SOL H 0.287 0.263 0.248\n 2014SOL O 0.152 0.464 0.939\n 2014SOL H 0.132 0.474 0.950\n 2014SOL H 0.162 0.447 0.952\n 2015SOL O 0.031 0.631 0.387\n 2015SOL H 0.022 0.610 0.393\n 2015SOL H 0.039 0.641 0.407\n 2016SOL O 0.748 0.063 0.130\n 2016SOL H 0.754 0.041 0.121\n 2016SOL H 0.737 0.073 0.111\n 2017SOL O 0.059 0.139 0.845\n 2017SOL H 0.070 0.159 0.851\n 2017SOL H 0.068 0.120 0.857\n 2018SOL O 0.864 0.035 0.138\n 2018SOL H 0.870 0.016 0.122\n 2018SOL H 0.885 0.038 0.150\n 2019SOL O 0.218 0.475 0.600\n 2019SOL H 0.211 0.484 0.578\n 2019SOL H 0.227 0.493 0.612\n 2020SOL O 0.087 0.014 0.278\n 2020SOL H 0.065 0.020 0.271\n 2020SOL H 0.090 -0.010 0.276\n 2021SOL O 0.566 0.730 0.854\n 2021SOL H 0.572 0.722 0.875\n 2021SOL H 0.545 0.720 0.850\n 2022SOL O 0.544 0.882 0.547\n 2022SOL H 0.523 0.879 0.558\n 2022SOL H 0.552 0.862 0.536\n 2023SOL O 0.538 0.326 0.157\n 2023SOL H 0.519 0.327 0.142\n 2023SOL H 0.557 0.326 0.142\n 2024SOL O 0.826 0.550 0.066\n 2024SOL H 0.815 0.548 0.046\n 2024SOL H 0.836 0.529 0.073\n 2025SOL O 0.206 0.542 0.917\n 2025SOL H 0.188 0.557 0.917\n 2025SOL H 0.200 0.525 0.903\n 2026SOL O 0.067 0.626 0.980\n 2026SOL H 0.046 0.628 0.992\n 2026SOL H 0.076 0.647 0.980\n 2027SOL O 0.130 0.748 0.030\n 2027SOL H 0.136 0.737 0.051\n 2027SOL H 0.106 0.751 0.030\n 2028SOL O 0.082 0.067 0.593\n 2028SOL H 0.079 0.043 0.591\n 2028SOL H 0.095 0.074 0.575\n 2029SOL O 0.337 0.264 0.180\n 2029SOL H 0.325 0.244 0.175\n 2029SOL H 0.360 0.257 0.179\n 2030SOL O 0.575 0.977 0.546\n 2030SOL H 0.587 0.990 0.562\n 2030SOL H 0.591 0.972 0.529\n 2031SOL O 0.905 0.918 0.253\n 2031SOL H 0.918 0.898 0.251\n 2031SOL H 0.900 0.920 0.277\n 2032SOL O 0.187 0.334 0.055\n 2032SOL H 0.180 0.355 0.064\n 2032SOL H 0.207 0.329 0.068\n 2033SOL O 0.058 0.833 0.555\n 2033SOL H 0.075 0.826 0.571\n 2033SOL H 0.049 0.854 0.563\n 2034SOL O 0.057 0.724 0.538\n 2034SOL H 0.067 0.712 0.558\n 2034SOL H 0.047 0.705 0.528\n 2035SOL O 0.419 0.538 0.386\n 2035SOL H 0.411 0.516 0.382\n 2035SOL H 0.437 0.536 0.402\n 2036SOL O 0.134 0.889 0.591\n 2036SOL H 0.139 0.884 0.614\n 2036SOL H 0.117 0.907 0.591\n 2037SOL O 0.836 0.707 0.316\n 2037SOL H 0.851 0.717 0.301\n 2037SOL H 0.847 0.705 0.338\n 2038SOL O 0.076 0.301 0.555\n 2038SOL H 0.071 0.305 0.532\n 2038SOL H 0.055 0.296 0.566\n 2039SOL O 0.368 0.688 0.504\n 2039SOL H 0.386 0.687 0.488\n 2039SOL H 0.368 0.709 0.514\n 2040SOL O 0.282 0.166 0.657\n 2040SOL H 0.276 0.145 0.648\n 2040SOL H 0.281 0.181 0.638\n 2041SOL O 0.872 0.064 0.419\n 2041SOL H 0.850 0.075 0.417\n 2041SOL H 0.873 0.058 0.442\n 2042SOL O 0.962 0.766 0.586\n 2042SOL H 0.954 0.758 0.605\n 2042SOL H 0.982 0.780 0.589\n 2043SOL O 0.160 0.506 0.016\n 2043SOL H 0.163 0.529 0.013\n 2043SOL H 0.137 0.505 0.007\n 2044SOL O 0.054 0.659 0.509\n 2044SOL H 0.059 0.660 0.485\n 2044SOL H 0.069 0.649 0.523\n 2045SOL O 0.482 0.583 0.272\n 2045SOL H 0.471 0.577 0.291\n 2045SOL H 0.477 0.605 0.268\n 2046SOL O 0.435 0.270 0.268\n 2046SOL H 0.451 0.258 0.257\n 2046SOL H 0.447 0.276 0.287\n 2047SOL O 0.448 0.870 0.094\n 2047SOL H 0.465 0.882 0.102\n 2047SOL H 0.427 0.881 0.094\n 2048SOL O 0.503 0.868 0.374\n 2048SOL H 0.494 0.883 0.359\n 2048SOL H 0.518 0.853 0.364\n 2049SOL O 0.111 0.585 0.036\n 2049SOL H 0.100 0.607 0.041\n 2049SOL H 0.123 0.577 0.055\n 2050SOL O 0.028 0.559 0.632\n 2050SOL H 0.014 0.543 0.621\n 2050SOL H 0.046 0.566 0.617\n 2051SOL O 0.360 0.152 0.084\n 2051SOL H 0.339 0.153 0.097\n 2051SOL H 0.356 0.142 0.064\n 2052SOL O 0.223 0.886 0.904\n 2052SOL H 0.244 0.897 0.896\n 2052SOL H 0.205 0.897 0.893\n 2053SOL O 0.193 0.178 0.210\n 2053SOL H 0.174 0.174 0.224\n 2053SOL H 0.205 0.194 0.222\n 2054SOL O 0.096 0.196 0.865\n 2054SOL H 0.105 0.185 0.883\n 2054SOL H 0.080 0.208 0.877\n 2055SOL O 0.923 0.252 0.228\n 2055SOL H 0.944 0.245 0.216\n 2055SOL H 0.928 0.274 0.232\n 2056SOL O 0.363 0.380 0.830\n 2056SOL H 0.361 0.395 0.848\n 2056SOL H 0.346 0.383 0.812\n 2057SOL O 0.980 0.126 0.297\n 2057SOL H 0.998 0.142 0.296\n 2057SOL H 0.984 0.108 0.283\n 2058SOL O 0.157 0.083 0.152\n 2058SOL H 0.138 0.069 0.150\n 2058SOL H 0.160 0.090 0.130\n 2059SOL O 0.192 0.856 0.042\n 2059SOL H 0.190 0.834 0.031\n 2059SOL H 0.184 0.873 0.029\n 2060SOL O 0.685 0.543 0.681\n 2060SOL H 0.683 0.566 0.679\n 2060SOL H 0.698 0.533 0.662\n 2061SOL O 0.065 0.740 0.779\n 2061SOL H 0.084 0.735 0.764\n 2061SOL H 0.064 0.726 0.798\n 2062SOL O 0.943 0.820 0.540\n 2062SOL H 0.920 0.813 0.538\n 2062SOL H 0.946 0.805 0.558\n 2063SOL O 0.440 0.829 0.930\n 2063SOL H 0.443 0.814 0.914\n 2063SOL H 0.417 0.832 0.931\n 2064SOL O 0.974 0.437 0.979\n 2064SOL H 0.969 0.447 0.999\n 2064SOL H 0.992 0.450 0.967\n 2065SOL O 0.001 0.440 0.249\n 2065SOL H 0.003 0.430 0.271\n 2065SOL H 0.000 0.422 0.232\n 2066SOL O 0.820 0.540 0.549\n 2066SOL H 0.841 0.534 0.538\n 2066SOL H 0.814 0.563 0.542\n 2067SOL O 0.544 0.648 0.050\n 2067SOL H 0.552 0.625 0.045\n 2067SOL H 0.550 0.656 0.072\n 2068SOL O 0.988 0.316 0.440\n 2068SOL H 0.968 0.321 0.430\n 2068SOL H 0.985 0.294 0.442\n 2069SOL O 0.977 0.935 0.170\n 2069SOL H 0.976 0.951 0.188\n 2069SOL H 0.955 0.927 0.170\n 2070SOL O 0.639 0.945 0.080\n 2070SOL H 0.653 0.962 0.073\n 2070SOL H 0.645 0.941 0.102\n 2071SOL O 0.613 0.575 0.151\n 2071SOL H 0.600 0.581 0.169\n 2071SOL H 0.600 0.567 0.134\n 2072SOL O 0.924 0.338 0.900\n 2072SOL H 0.940 0.321 0.895\n 2072SOL H 0.936 0.358 0.902\n 2073SOL O 0.725 0.247 0.750\n 2073SOL H 0.730 0.270 0.749\n 2073SOL H 0.701 0.247 0.755\n 2074SOL O 0.809 0.057 0.662\n 2074SOL H 0.827 0.067 0.648\n 2074SOL H 0.788 0.065 0.652\n 2075SOL O 0.575 0.339 0.722\n 2075SOL H 0.562 0.341 0.743\n 2075SOL H 0.595 0.350 0.728\n 2076SOL O 0.734 0.331 0.818\n 2076SOL H 0.742 0.351 0.828\n 2076SOL H 0.750 0.324 0.803\n 2077SOL O 0.496 0.806 0.303\n 2077SOL H 0.506 0.806 0.324\n 2077SOL H 0.474 0.808 0.310\n 2078SOL O 0.005 0.488 0.411\n 2078SOL H -0.011 0.503 0.404\n 2078SOL H -0.002 0.465 0.409\n 2079SOL O 0.355 0.796 0.984\n 2079SOL H 0.374 0.801 0.997\n 2079SOL H 0.350 0.772 0.986\n 2080SOL O 0.344 0.446 0.208\n 2080SOL H 0.335 0.466 0.202\n 2080SOL H 0.344 0.433 0.188\n 2081SOL O 0.559 0.221 0.706\n 2081SOL H 0.543 0.236 0.715\n 2081SOL H 0.558 0.200 0.718\n 2082SOL O 0.443 0.316 0.324\n 2082SOL H 0.467 0.318 0.328\n 2082SOL H 0.435 0.310 0.345\n 2083SOL O 0.119 0.316 0.198\n 2083SOL H 0.134 0.306 0.182\n 2083SOL H 0.123 0.340 0.199\n 2084SOL O 0.020 0.095 0.127\n 2084SOL H 0.023 0.077 0.142\n 2084SOL H 0.008 0.088 0.109\n 2085SOL O 0.077 0.774 0.293\n 2085SOL H 0.079 0.764 0.271\n 2085SOL H 0.066 0.794 0.288\n 2086SOL O 0.733 0.655 0.706\n 2086SOL H 0.748 0.658 0.687\n 2086SOL H 0.725 0.677 0.712\n 2087SOL O 0.198 0.164 0.522\n 2087SOL H 0.203 0.186 0.519\n 2087SOL H 0.220 0.154 0.526\n 2088SOL O 0.906 0.853 0.046\n 2088SOL H 0.922 0.840 0.056\n 2088SOL H 0.915 0.873 0.036\n 2089SOL O 0.762 0.459 0.366\n 2089SOL H 0.781 0.460 0.352\n 2089SOL H 0.759 0.482 0.373\n 2090SOL O 0.352 0.054 0.331\n 2090SOL H 0.334 0.036 0.326\n 2090SOL H 0.359 0.060 0.308\n 2091SOL O 0.638 0.458 0.392\n 2091SOL H 0.652 0.439 0.400\n 2091SOL H 0.619 0.446 0.383\n 2092SOL O 0.629 0.314 0.846\n 2092SOL H 0.629 0.333 0.861\n 2092SOL H 0.608 0.308 0.839\n 2093SOL O 0.852 0.616 0.599\n 2093SOL H 0.865 0.634 0.608\n 2093SOL H 0.837 0.615 0.619\n 2094SOL O 0.103 0.591 0.763\n 2094SOL H 0.125 0.589 0.771\n 2094SOL H 0.104 0.592 0.739\n 2095SOL O 0.580 0.204 0.904\n 2095SOL H 0.585 0.210 0.881\n 2095SOL H 0.564 0.187 0.903\n 2096SOL O 0.304 0.381 0.994\n 2096SOL H 0.324 0.393 1.001\n 2096SOL H 0.293 0.379 1.016\n 2097SOL O 0.858 0.663 0.460\n 2097SOL H 0.851 0.672 0.481\n 2097SOL H 0.838 0.653 0.455\n 2098SOL O 0.626 0.157 0.947\n 2098SOL H 0.630 0.165 0.969\n 2098SOL H 0.610 0.172 0.939\n 2099SOL O 0.656 0.685 0.156\n 2099SOL H 0.643 0.666 0.162\n 2099SOL H 0.661 0.685 0.133\n 2100SOL O 0.673 0.025 0.293\n 2100SOL H 0.665 0.028 0.315\n 2100SOL H 0.684 0.045 0.287\n 2101SOL O 0.329 0.986 0.149\n 2101SOL H 0.337 1.007 0.156\n 2101SOL H 0.306 0.989 0.145\n 2102SOL O 0.853 0.462 0.221\n 2102SOL H 0.854 0.485 0.226\n 2102SOL H 0.830 0.458 0.221\n 2103SOL O 0.476 0.972 0.482\n 2103SOL H 0.477 0.967 0.457\n 2103SOL H 0.497 0.982 0.489\n 2104SOL O 0.414 0.782 0.708\n 2104SOL H 0.430 0.783 0.727\n 2104SOL H 0.393 0.792 0.713\n 2105SOL O 0.518 0.551 0.004\n 2105SOL H 0.529 0.549 -0.017\n 2105SOL H 0.534 0.568 0.014\n 2106SOL O 0.446 0.381 0.495\n 2106SOL H 0.424 0.382 0.505\n 2106SOL H 0.443 0.361 0.483\n 2107SOL O 0.617 0.530 0.492\n 2107SOL H 0.597 0.519 0.497\n 2107SOL H 0.613 0.553 0.499\n 2108SOL O 0.294 0.299 0.649\n 2108SOL H 0.296 0.315 0.666\n 2108SOL H 0.297 0.310 0.629\n 2109SOL O 0.343 0.935 0.754\n 2109SOL H 0.324 0.937 0.766\n 2109SOL H 0.335 0.933 0.731\n 2110SOL O 0.664 0.195 0.505\n 2110SOL H 0.664 0.192 0.529\n 2110SOL H 0.666 0.174 0.495\n 2111SOL O 0.019 0.069 0.679\n 2111SOL H -0.001 0.061 0.689\n 2111SOL H 0.012 0.091 0.679\n 2112SOL O 0.268 0.403 0.202\n 2112SOL H 0.254 0.411 0.220\n 2112SOL H 0.283 0.389 0.212\n 2113SOL O 0.595 0.134 0.549\n 2113SOL H 0.618 0.134 0.547\n 2113SOL H 0.583 0.128 0.529\n 2114SOL O 0.926 0.093 0.971\n 2114SOL H 0.933 0.109 0.955\n 2114SOL H 0.905 0.086 0.962\n 2115SOL O 0.804 0.193 0.136\n 2115SOL H 0.785 0.179 0.140\n 2115SOL H 0.819 0.176 0.133\n 2116SOL O 0.706 0.623 0.562\n 2116SOL H 0.718 0.603 0.563\n 2116SOL H 0.721 0.635 0.547\n 2117SOL O 0.760 0.446 0.550\n 2117SOL H 0.763 0.448 0.573\n 2117SOL H 0.782 0.449 0.543\n 2118SOL O 0.581 0.841 0.704\n 2118SOL H 0.568 0.823 0.711\n 2118SOL H 0.592 0.850 0.723\n 2119SOL O 0.319 0.878 0.973\n 2119SOL H 0.302 0.862 0.967\n 2119SOL H 0.328 0.887 0.954\n 2120SOL O 0.847 0.121 0.011\n 2120SOL H 0.830 0.125 0.027\n 2120SOL H 0.861 0.140 0.012\n 2121SOL O 0.480 0.928 0.994\n 2121SOL H 0.497 0.943 1.002\n 2121SOL H 0.481 0.909 1.011\n 2122SOL O 0.215 0.892 0.109\n 2122SOL H 0.230 0.896 0.091\n 2122SOL H 0.214 0.868 0.110\n 2123SOL O 0.518 0.356 0.832\n 2123SOL H 0.523 0.362 0.856\n 2123SOL H 0.494 0.360 0.831\n 2124SOL O 0.673 0.248 0.056\n 2124SOL H 0.693 0.261 0.049\n 2124SOL H 0.663 0.238 0.037\n 2125SOL O 0.461 0.314 0.877\n 2125SOL H 0.441 0.303 0.882\n 2125SOL H 0.453 0.333 0.865\n 2126SOL O 0.279 0.953 0.235\n 2126SOL H 0.255 0.950 0.234\n 2126SOL H 0.288 0.941 0.216\n 2127SOL O 0.384 0.592 0.655\n 2127SOL H 0.389 0.614 0.657\n 2127SOL H 0.402 0.583 0.642\n 2128SOL O 0.922 0.076 0.824\n 2128SOL H 0.940 0.091 0.818\n 2128SOL H 0.917 0.059 0.807\n 2129SOL O 0.967 0.123 0.831\n 2129SOL H 0.964 0.130 0.809\n 2129SOL H 0.981 0.139 0.840\n 2130SOL O 0.552 0.468 0.786\n 2130SOL H 0.551 0.445 0.790\n 2130SOL H 0.531 0.475 0.796\n 2131SOL O 0.110 0.548 0.848\n 2131SOL H 0.127 0.558 0.835\n 2131SOL H 0.090 0.563 0.846\n 2132SOL O 0.112 0.326 0.617\n 2132SOL H 0.131 0.319 0.628\n 2132SOL H 0.111 0.312 0.598\n 2133SOL O 0.977 0.188 0.511\n 2133SOL H 0.991 0.190 0.491\n 2133SOL H 0.969 0.166 0.510\n 2134SOL O 0.853 0.487 0.095\n 2134SOL H 0.864 0.468 0.087\n 2134SOL H 0.866 0.501 0.107\n 2135SOL O 0.818 0.023 0.055\n 2135SOL H 0.834 0.040 0.060\n 2135SOL H 0.808 0.020 0.077\n 2136SOL O 0.552 0.250 0.145\n 2136SOL H 0.567 0.247 0.162\n 2136SOL H 0.541 0.269 0.155\n 2137SOL O 0.788 0.748 0.345\n 2137SOL H 0.807 0.737 0.335\n 2137SOL H 0.785 0.738 0.367\n 2138SOL O 0.145 0.607 0.297\n 2138SOL H 0.133 0.608 0.317\n 2138SOL H 0.154 0.585 0.296\n 2139SOL O 0.989 0.967 0.630\n 2139SOL H 0.992 0.980 0.609\n 2139SOL H 0.986 0.983 0.648\n 2140SOL O 0.244 0.291 0.243\n 2140SOL H 0.240 0.308 0.226\n 2140SOL H 0.245 0.301 0.265\n 2141SOL O 0.637 0.682 0.903\n 2141SOL H 0.620 0.695 0.911\n 2141SOL H 0.658 0.694 0.910\n 2142SOL O 0.420 0.774 0.499\n 2142SOL H 0.430 0.754 0.508\n 2142SOL H 0.403 0.781 0.514\n 2143SOL O 0.179 0.017 0.784\n 2143SOL H 0.171 0.016 0.805\n 2143SOL H 0.200 0.027 0.784\n 2144SOL O 0.115 0.740 0.505\n 2144SOL H 0.115 0.760 0.491\n 2144SOL H 0.094 0.740 0.515\n 2145SOL O 0.422 0.388 0.590\n 2145SOL H 0.410 0.380 0.569\n 2145SOL H 0.445 0.380 0.589\n 2146SOL O 0.168 0.419 0.586\n 2146SOL H 0.187 0.429 0.595\n 2146SOL H 0.149 0.432 0.595\n 2147SOL O 0.498 0.678 0.309\n 2147SOL H 0.481 0.666 0.321\n 2147SOL H 0.520 0.676 0.318\n 2148SOL O 0.928 0.606 0.327\n 2148SOL H 0.907 0.620 0.324\n 2148SOL H 0.920 0.583 0.326\n 2149SOL O 0.118 0.251 0.556\n 2149SOL H 0.107 0.237 0.542\n 2149SOL H 0.104 0.272 0.555\n 2150SOL O 0.534 0.429 0.115\n 2150SOL H 0.525 0.437 0.095\n 2150SOL H 0.517 0.429 0.132\n 2151SOL O 0.415 0.127 0.744\n 2151SOL H 0.417 0.107 0.730\n 2151SOL H 0.410 0.119 0.765\n 2152SOL O 0.688 0.394 0.238\n 2152SOL H 0.689 0.378 0.220\n 2152SOL H 0.674 0.412 0.230\n 2153SOL O 0.671 0.583 0.462\n 2153SOL H 0.674 0.559 0.459\n 2153SOL H 0.686 0.588 0.481\n 2154SOL O 0.652 0.382 0.543\n 2154SOL H 0.675 0.383 0.543\n 2154SOL H 0.645 0.395 0.524\n 2155SOL O 0.843 0.691 0.221\n 2155SOL H 0.845 0.706 0.240\n 2155SOL H 0.824 0.678 0.222\n 2156SOL O 0.596 0.282 0.440\n 2156SOL H 0.589 0.260 0.436\n 2156SOL H 0.603 0.287 0.418\n 2157SOL O 0.147 0.908 0.708\n 2157SOL H 0.153 0.898 0.729\n 2157SOL H 0.130 0.924 0.714\n 2158SOL O 0.390 0.961 0.412\n 2158SOL H 0.397 0.975 0.392\n 2158SOL H 0.394 0.977 0.430\n 2159SOL O 0.852 0.918 0.100\n 2159SOL H 0.861 0.939 0.100\n 2159SOL H 0.831 0.917 0.089\n 2160SOL O 0.050 0.591 0.851\n 2160SOL H 0.040 0.597 0.872\n 2160SOL H 0.033 0.588 0.833\n 2161SOL O 0.215 0.231 0.256\n 2161SOL H 0.225 0.253 0.250\n 2161SOL H 0.228 0.224 0.276\n 2162SOL O 0.642 0.452 0.669\n 2162SOL H 0.665 0.447 0.675\n 2162SOL H 0.630 0.434 0.678\n 2163SOL O 0.321 0.372 0.421\n 2163SOL H 0.308 0.354 0.430\n 2163SOL H 0.309 0.391 0.427\n 2164SOL O 0.790 0.847 0.588\n 2164SOL H 0.798 0.868 0.592\n 2164SOL H 0.778 0.845 0.608\n 2165SOL O 0.408 0.088 0.029\n 2165SOL H 0.421 0.106 0.020\n 2165SOL H 0.386 0.097 0.027\n 2166SOL O 0.108 0.953 0.389\n 2166SOL H 0.120 0.958 0.368\n 2166SOL H 0.122 0.957 0.407\n 2167SOL O 0.132 0.256 0.002\n 2167SOL H 0.134 0.243 -0.018\n 2167SOL H 0.115 0.249 0.018\n 2168SOL O 0.967 0.862 0.200\n 2168SOL H 0.975 0.847 0.184\n 2168SOL H 0.987 0.877 0.200\n 2169SOL O 0.630 0.493 0.012\n 2169SOL H 0.646 0.479 -0.001\n 2169SOL H 0.608 0.487 0.003\n 2170SOL O 0.463 0.808 0.119\n 2170SOL H 0.443 0.802 0.130\n 2170SOL H 0.457 0.826 0.107\n 2171SOL O 0.892 0.207 0.294\n 2171SOL H 0.884 0.221 0.311\n 2171SOL H 0.874 0.203 0.278\n 2172SOL O 0.726 0.505 0.121\n 2172SOL H 0.739 0.501 0.139\n 2172SOL H 0.740 0.502 0.101\n 2173SOL O 0.330 0.242 0.070\n 2173SOL H 0.343 0.240 0.049\n 2173SOL H 0.317 0.262 0.072\n 2174SOL O 0.593 0.882 0.438\n 2174SOL H 0.613 0.879 0.450\n 2174SOL H 0.583 0.861 0.431\n 2175SOL O 0.013 0.694 0.895\n 2175SOL H 0.021 0.698 0.871\n 2175SOL H 0.027 0.677 0.902\n 2176SOL O 0.194 0.407 0.959\n 2176SOL H 0.213 0.416 0.971\n 2176SOL H 0.188 0.386 0.970\n 2177SOL O 0.694 0.363 0.612\n 2177SOL H 0.704 0.368 0.591\n 2177SOL H 0.680 0.382 0.614\n 2178SOL O 0.223 0.829 0.456\n 2178SOL H 0.203 0.828 0.467\n 2178SOL H 0.237 0.840 0.473\n 2179SOL O 0.649 0.025 0.694\n 2179SOL H 0.655 0.003 0.698\n 2179SOL H 0.667 0.040 0.704\n 2180SOL O 0.339 0.588 0.515\n 2180SOL H 0.338 0.568 0.528\n 2180SOL H 0.363 0.591 0.509\n 2181SOL O 0.465 0.335 0.767\n 2181SOL H 0.486 0.334 0.775\n 2181SOL H 0.461 0.358 0.762\n 2182SOL O 0.352 0.679 0.181\n 2182SOL H 0.369 0.695 0.178\n 2182SOL H 0.346 0.672 0.158\n 2183SOL O 0.538 0.989 0.907\n 2183SOL H 0.534 0.967 0.915\n 2183SOL H 0.526 0.989 0.887\n 2184SOL O 0.662 0.791 0.976\n 2184SOL H 0.643 0.784 0.964\n 2184SOL H 0.667 0.775 0.992\n 2185SOL O 0.815 0.996 0.658\n 2185SOL H 0.803 0.983 0.675\n 2185SOL H 0.809 1.020 0.662\n 2186SOL O 0.414 0.314 0.592\n 2186SOL H 0.433 0.305 0.582\n 2186SOL H 0.422 0.335 0.598\n 2187SOL O 0.985 0.402 0.205\n 2187SOL H 0.964 0.394 0.210\n 2187SOL H 0.987 0.403 0.182\n 2188SOL O 0.598 0.000 0.199\n 2188SOL H 0.595 0.022 0.190\n 2188SOL H 0.622 0.000 0.208\n 2189SOL O 0.872 0.600 0.495\n 2189SOL H 0.875 0.621 0.485\n 2189SOL H 0.892 0.596 0.508\n 2190SOL O 0.384 0.900 0.112\n 2190SOL H 0.373 0.878 0.108\n 2190SOL H 0.388 0.901 0.135\n 2191SOL O 0.687 0.420 0.760\n 2191SOL H 0.681 0.422 0.738\n 2191SOL H 0.667 0.409 0.771\n 2192SOL O 0.378 0.565 0.806\n 2192SOL H 0.369 0.587 0.801\n 2192SOL H 0.397 0.565 0.820\n 2193SOL O 0.803 0.318 0.122\n 2193SOL H 0.825 0.326 0.117\n 2193SOL H 0.787 0.335 0.115\n 2194SOL O 0.963 0.818 0.444\n 2194SOL H 0.962 0.831 0.425\n 2194SOL H 0.939 0.814 0.452\n 2195SOL O 0.294 0.609 0.923\n 2195SOL H 0.285 0.588 0.924\n 2195SOL H 0.300 0.611 0.901\n 2196SOL O 0.428 0.381 0.951\n 2196SOL H 0.415 0.387 0.969\n 2196SOL H 0.411 0.372 0.937\n 2197SOL O 0.040 0.864 0.791\n 2197SOL H 0.038 0.859 0.767\n 2197SOL H 0.018 0.861 0.801\n 2198SOL O 0.601 0.663 0.003\n 2198SOL H 0.622 0.650 0.008\n 2198SOL H 0.590 0.666 0.023\n 2199SOL O 0.592 0.285 0.194\n 2199SOL H 0.593 0.299 0.174\n 2199SOL H 0.612 0.273 0.199\n 2200SOL O 0.359 0.391 0.637\n 2200SOL H 0.343 0.394 0.621\n 2200SOL H 0.380 0.387 0.627\n 2201SOL O 0.695 0.976 0.505\n 2201SOL H 0.703 0.991 0.524\n 2201SOL H 0.706 0.982 0.486\n 2202SOL O 0.821 0.525 0.764\n 2202SOL H 0.798 0.533 0.765\n 2202SOL H 0.832 0.543 0.753\n 2203SOL O 0.800 0.612 0.652\n 2203SOL H 0.806 0.606 0.674\n 2203SOL H 0.791 0.593 0.642\n 2204SOL O 0.670 0.636 0.843\n 2204SOL H 0.646 0.637 0.840\n 2204SOL H 0.677 0.628 0.821\n 2205SOL O 0.087 0.517 0.576\n 2205SOL H 0.084 0.505 0.598\n 2205SOL H 0.083 0.499 0.561\n 2206SOL O 0.284 0.998 0.944\n 2206SOL H 0.286 1.021 0.938\n 2206SOL H 0.305 0.990 0.943\n 2207SOL O 0.313 0.531 0.869\n 2207SOL H 0.335 0.542 0.872\n 2207SOL H 0.312 0.526 0.847\n 2208SOL O 0.805 0.054 0.168\n 2208SOL H 0.786 0.062 0.155\n 2208SOL H 0.821 0.042 0.154\n 2209SOL O 0.985 0.753 0.911\n 2209SOL H 0.991 0.732 0.902\n 2209SOL H 0.997 0.770 0.899\n 2210SOL O 0.190 0.760 0.722\n 2210SOL H 0.197 0.774 0.739\n 2210SOL H 0.180 0.773 0.705\n 2211SOL O 0.735 0.441 0.806\n 2211SOL H 0.720 0.434 0.788\n 2211SOL H 0.729 0.465 0.805\n 2212SOL O 0.380 0.513 0.563\n 2212SOL H 0.393 0.527 0.576\n 2212SOL H 0.385 0.489 0.565\n 2213SOL O 0.595 0.613 0.611\n 2213SOL H 0.601 0.590 0.605\n 2213SOL H 0.576 0.619 0.600\n 2214SOL O 0.378 0.805 0.378\n 2214SOL H 0.395 0.807 0.394\n 2214SOL H 0.381 0.782 0.373\n 2215SOL O 0.231 0.120 0.213\n 2215SOL H 0.219 0.099 0.212\n 2215SOL H 0.215 0.138 0.212\n 2216SOL O 0.569 0.019 0.117\n 2216SOL H 0.561 0.009 0.137\n 2216SOL H 0.552 0.021 0.101\n 2217SOL O 0.031 0.929 0.803\n 2217SOL H 0.016 0.943 0.793\n 2217SOL H 0.029 0.906 0.798\n 2218SOL O 0.964 0.397 0.679\n 2218SOL H 0.960 0.406 0.701\n 2218SOL H 0.974 0.376 0.684\n 2219SOL O 0.485 0.237 0.326\n 2219SOL H 0.478 0.221 0.310\n 2219SOL H 0.465 0.241 0.338\n 2220SOL O 0.804 0.327 0.893\n 2220SOL H 0.822 0.315 0.903\n 2220SOL H 0.794 0.310 0.878\n 2221SOL O 0.937 0.216 0.418\n 2221SOL H 0.951 0.206 0.401\n 2221SOL H 0.915 0.207 0.414\n 2222SOL O 0.201 0.657 0.554\n 2222SOL H 0.195 0.636 0.543\n 2222SOL H 0.201 0.671 0.536\n 2223SOL O 0.300 0.537 0.984\n 2223SOL H 0.292 0.535 0.962\n 2223SOL H 0.289 0.559 0.991\n 2224SOL O 0.988 0.111 0.016\n 2224SOL H 0.993 0.125 0.034\n 2224SOL H 0.966 0.105 0.021\n 2225SOL O 0.407 0.673 0.741\n 2225SOL H 0.401 0.670 0.718\n 2225SOL H 0.431 0.673 0.745';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol1.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell1(){var cell=ChemDoodle.readCIF(Fmol, $("Mol1x").value, $("Mol1y").value, $("Mol1z").value);Mol1.loadContent([cell.molecule], [cell.unitCell]);Mol1.repaint()}function setModel1(model){Mol1.specs.set3DRepresentation(model);Mol1.setupScene();Mol1.repaint()}function setProj1(yesPers){Mol1.specs.projectionPerspective_3D = yesPers;Mol1.setupScene();Mol1.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj1(true)">投影<input type="radio" name="group2" onclick="setProj1(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel1('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel1('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel1('Stick')">棍状<input type="radio" name="model" onclick="setModel1('Wireframe')">线框<input type="radio" name="model" onclick="setModel1('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.1</figurecaption></figure>
构建以Cl^-^为中心, 距其5埃范围内水分子的水球
getconf ClW2224.gro -cent 1:1:1 -geom sph -rad 5:5:5
或简写为getconf ClW2224.gro -c 1 -g sph -r 5
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol2=new ChemDoodle.TransformCanvas3D('Mol-2', 650,400);Mol2.specs.atoms_resolution_3D = 15;Mol2.specs.bonds_resolution_3D = 15;Mol2.specs.shapes_color = '#fff';Mol2.specs.projectionPerspective_3D = false;Mol2.specs.set3DRepresentation('Ball and Stick');Mol2.specs.crystals_unitCellLineWidth = 1.5;Mol2.handle = null;Mol2.timeout = 15;Mol2.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol2.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol2.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol2.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol2.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224_Zmin=0\n43\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 40.5242\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.500 0.500 0.500\n 113SOL O 0.449 0.564 0.441\n 113SOL H 0.449 0.580 0.424\n 113SOL H 0.442 0.544 0.431\n 131SOL O 0.583 0.565 0.470\n 131SOL H 0.559 0.572 0.473\n 131SOL H 0.588 0.566 0.447\n 359SOL O 0.416 0.513 0.491\n 359SOL H 0.399 0.525 0.482\n 359SOL H 0.439 0.524 0.489\n 535SOL O 0.581 0.498 0.490\n 535SOL H 0.558 0.490 0.490\n 535SOL H 0.578 0.520 0.479\n 599SOL O 0.559 0.416 0.500\n 599SOL H 0.563 0.414 0.476\n 599SOL H 0.575 0.399 0.508\n 778SOL O 0.444 0.519 0.552\n 778SOL H 0.428 0.515 0.536\n 778SOL H 0.463 0.517 0.538\n 786SOL O 0.566 0.553 0.542\n 786SOL H 0.559 0.543 0.523\n 786SOL H 0.549 0.553 0.559\n 1053SOL O 0.513 0.584 0.486\n 1053SOL H 0.499 0.603 0.491\n 1053SOL H 0.503 0.568 0.474\n 1474SOL O 0.492 0.411 0.517\n 1474SOL H 0.513 0.422 0.513\n 1474SOL H 0.478 0.429 0.515\n 1769SOL O 0.531 0.500 0.434\n 1769SOL H 0.512 0.498 0.448\n 1769SOL H 0.521 0.509 0.414\n 1771SOL O 0.590 0.458 0.547\n 1771SOL H 0.597 0.477 0.535\n 1771SOL H 0.577 0.446 0.531\n 1825SOL O 0.459 0.444 0.425\n 1825SOL H 0.481 0.435 0.426\n 1825SOL H 0.454 0.456 0.445\n 1844SOL O 0.562 0.435 0.425\n 1844SOL H 0.548 0.416 0.424\n 1844SOL H 0.548 0.452 0.431\n 1915SOL O 0.422 0.448 0.494\n 1915SOL H 0.415 0.472 0.497\n 1915SOL H 0.406 0.436 0.506';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol2.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell2(){var cell=ChemDoodle.readCIF(Fmol, $("Mol2x").value, $("Mol2y").value, $("Mol2z").value);Mol2.loadContent([cell.molecule], [cell.unitCell]);Mol2.repaint()}function setModel2(model){Mol2.specs.set3DRepresentation(model);Mol2.setupScene();Mol2.repaint()}function setProj2(yesPers){Mol2.specs.projectionPerspective_3D = yesPers;Mol2.setupScene();Mol2.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj2(true)">投影<input type="radio" name="group2" onclick="setProj2(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel2('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel2('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel2('Stick')">棍状<input type="radio" name="model" onclick="setModel2('Wireframe')">线框<input type="radio" name="model" onclick="setModel2('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.2</figurecaption></figure>
构建以Cl^-^为中心, 底面半径为原盒子边长1/4, 高度为原盒子边长1/2的圆柱
getconf ClW2224.gro -c 1 -g cyl -r .25f:.25f:.5f
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol3=new ChemDoodle.TransformCanvas3D('Mol-3', 650,400);Mol3.specs.atoms_resolution_3D = 15;Mol3.specs.bonds_resolution_3D = 15;Mol3.specs.shapes_color = '#fff';Mol3.specs.projectionPerspective_3D = false;Mol3.specs.set3DRepresentation('Ball and Stick');Mol3.specs.crystals_unitCellLineWidth = 1.5;Mol3.handle = null;Mol3.timeout = 15;Mol3.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol3.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol3.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol3.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol3.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224_Zmin=0\n640\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 40.5242\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.500 0.500 0.500\n 3SOL O 0.432 0.391 0.297\n 3SOL H 0.442 0.370 0.290\n 3SOL H 0.435 0.393 0.321\n 17SOL O 0.640 0.519 0.722\n 17SOL H 0.636 0.535 0.704\n 17SOL H 0.634 0.528 0.742\n 31SOL O 0.582 0.324 0.392\n 31SOL H 0.574 0.339 0.373\n 31SOL H 0.586 0.302 0.385\n 34SOL O 0.722 0.578 0.333\n 34SOL H 0.702 0.590 0.341\n 34SOL H 0.725 0.557 0.346\n 37SOL O 0.524 0.629 0.303\n 37SOL H 0.537 0.643 0.319\n 37SOL H 0.541 0.618 0.291\n 40SOL O 0.570 0.307 0.681\n 40SOL H 0.593 0.308 0.688\n 40SOL H 0.565 0.324 0.667\n 44SOL O 0.592 0.616 0.533\n 44SOL H 0.574 0.632 0.529\n 44SOL H 0.585 0.593 0.531\n 55SOL O 0.506 0.274 0.477\n 55SOL H 0.520 0.292 0.471\n 55SOL H 0.508 0.257 0.460\n 58SOL O 0.399 0.535 0.343\n 58SOL H 0.390 0.514 0.338\n 58SOL H 0.420 0.538 0.333\n 64SOL O 0.690 0.549 0.406\n 64SOL H 0.676 0.564 0.395\n 64SOL H 0.709 0.562 0.414\n 67SOL O 0.426 0.512 0.404\n 67SOL H 0.416 0.494 0.417\n 67SOL H 0.413 0.517 0.386\n 91SOL O 0.622 0.523 0.574\n 91SOL H 0.601 0.535 0.572\n 91SOL H 0.635 0.540 0.584\n 102SOL O 0.724 0.446 0.524\n 102SOL H 0.720 0.425 0.530\n 102SOL H 0.747 0.449 0.522\n 105SOL O 0.555 0.273 0.586\n 105SOL H 0.575 0.285 0.591\n 105SOL H 0.538 0.288 0.587\n 113SOL O 0.449 0.564 0.441\n 113SOL H 0.449 0.580 0.424\n 113SOL H 0.442 0.544 0.431\n 126SOL O 0.534 0.553 0.367\n 126SOL H 0.546 0.562 0.385\n 126SOL H 0.514 0.566 0.364\n 131SOL O 0.583 0.565 0.470\n 131SOL H 0.559 0.572 0.473\n 131SOL H 0.588 0.566 0.447\n 134SOL O 0.648 0.597 0.279\n 134SOL H 0.667 0.609 0.287\n 134SOL H 0.655 0.595 0.256\n 135SOL O 0.623 0.299 0.731\n 135SOL H 0.615 0.295 0.754\n 135SOL H 0.634 0.320 0.729\n 136SOL O 0.419 0.610 0.489\n 136SOL H 0.432 0.596 0.476\n 136SOL H 0.397 0.601 0.492\n 142SOL O 0.655 0.454 0.721\n 142SOL H 0.665 0.448 0.699\n 142SOL H 0.648 0.477 0.718\n 167SOL O 0.418 0.657 0.334\n 167SOL H 0.418 0.645 0.313\n 167SOL H 0.406 0.646 0.351\n 174SOL O 0.521 0.350 0.514\n 174SOL H 0.514 0.372 0.516\n 174SOL H 0.500 0.339 0.514\n 195SOL O 0.540 0.616 0.625\n 195SOL H 0.526 0.616 0.606\n 195SOL H 0.530 0.628 0.643\n 201SOL O 0.439 0.708 0.736\n 201SOL H 0.453 0.692 0.726\n 201SOL H 0.437 0.723 0.718\n 202SOL O 0.467 0.423 0.252\n 202SOL H 0.455 0.411 0.268\n 202SOL H 0.490 0.417 0.253\n 218SOL O 0.474 0.489 0.355\n 218SOL H 0.466 0.496 0.376\n 218SOL H 0.498 0.487 0.354\n 219SOL O 0.641 0.682 0.641\n 219SOL H 0.659 0.667 0.649\n 219SOL H 0.630 0.669 0.626\n 231SOL O 0.660 0.367 0.385\n 231SOL H 0.681 0.372 0.395\n 231SOL H 0.651 0.346 0.394\n 239SOL O 0.706 0.382 0.545\n 239SOL H 0.706 0.366 0.563\n 239SOL H 0.688 0.397 0.547\n 249SOL O 0.396 0.395 0.412\n 249SOL H 0.394 0.417 0.408\n 249SOL H 0.406 0.392 0.434\n 268SOL O 0.419 0.632 0.270\n 268SOL H 0.418 0.613 0.257\n 268SOL H 0.438 0.645 0.265\n 276SOL O 0.519 0.326 0.420\n 276SOL H 0.502 0.323 0.405\n 276SOL H 0.540 0.323 0.408\n 282SOL O 0.660 0.557 0.622\n 282SOL H 0.668 0.576 0.606\n 282SOL H 0.673 0.553 0.642\n 288SOL O 0.646 0.328 0.518\n 288SOL H 0.628 0.314 0.510\n 288SOL H 0.665 0.320 0.508\n 296SOL O 0.352 0.614 0.504\n 296SOL H 0.335 0.611 0.486\n 296SOL H 0.341 0.607 0.524\n 308SOL O 0.447 0.713 0.336\n 308SOL H 0.431 0.696 0.332\n 308SOL H 0.438 0.729 0.321\n 323SOL O 0.586 0.534 0.323\n 323SOL H 0.602 0.519 0.330\n 323SOL H 0.568 0.534 0.339\n 328SOL O 0.316 0.528 0.739\n 328SOL H 0.307 0.549 0.744\n 328SOL H 0.324 0.528 0.716\n 334SOL O 0.310 0.411 0.748\n 334SOL H 0.333 0.413 0.739\n 334SOL H 0.300 0.432 0.744\n 345SOL O 0.669 0.511 0.352\n 345SOL H 0.673 0.522 0.371\n 345SOL H 0.648 0.499 0.355\n 359SOL O 0.416 0.513 0.491\n 359SOL H 0.399 0.525 0.482\n 359SOL H 0.439 0.524 0.489\n 364SOL O 0.668 0.473 0.597\n 364SOL H 0.687 0.486 0.600\n 364SOL H 0.650 0.487 0.590\n 365SOL O 0.531 0.425 0.285\n 365SOL H 0.553 0.421 0.274\n 365SOL H 0.536 0.443 0.298\n 368SOL O 0.642 0.604 0.488\n 368SOL H 0.630 0.614 0.505\n 368SOL H 0.633 0.582 0.490\n 369SOL O 0.520 0.649 0.682\n 369SOL H 0.522 0.637 0.703\n 369SOL H 0.499 0.658 0.685\n 380SOL O 0.439 0.320 0.278\n 380SOL H 0.443 0.324 0.255\n 380SOL H 0.419 0.309 0.276\n 411SOL O 0.481 0.691 0.460\n 411SOL H 0.480 0.673 0.478\n 411SOL H 0.470 0.710 0.470\n 412SOL O 0.405 0.513 0.683\n 412SOL H 0.390 0.494 0.688\n 412SOL H 0.422 0.502 0.668\n 414SOL O 0.276 0.549 0.271\n 414SOL H 0.278 0.561 0.250\n 414SOL H 0.288 0.559 0.289\n 420SOL O 0.515 0.729 0.583\n 420SOL H 0.495 0.717 0.579\n 420SOL H 0.530 0.716 0.596\n 421SOL O 0.287 0.473 0.592\n 421SOL H 0.265 0.480 0.588\n 421SOL H 0.289 0.475 0.617\n 423SOL O 0.394 0.573 0.693\n 423SOL H 0.372 0.578 0.699\n 423SOL H 0.394 0.550 0.688\n 426SOL O 0.323 0.542 0.672\n 426SOL H 0.340 0.532 0.658\n 426SOL H 0.301 0.536 0.662\n 434SOL O 0.500 0.508 0.663\n 434SOL H 0.514 0.515 0.643\n 434SOL H 0.494 0.529 0.674\n 440SOL O 0.548 0.725 0.746\n 440SOL H 0.541 0.715 0.725\n 440SOL H 0.534 0.711 0.760\n 452SOL O 0.647 0.630 0.425\n 452SOL H 0.639 0.615 0.442\n 452SOL H 0.657 0.649 0.436\n 453SOL O 0.705 0.545 0.670\n 453SOL H 0.721 0.563 0.671\n 453SOL H 0.699 0.542 0.694\n 501SOL O 0.625 0.396 0.620\n 501SOL H 0.622 0.387 0.597\n 501SOL H 0.642 0.380 0.629\n 507SOL O 0.725 0.516 0.551\n 507SOL H 0.737 0.508 0.570\n 507SOL H 0.718 0.497 0.539\n 517SOL O 0.389 0.463 0.430\n 517SOL H 0.366 0.472 0.434\n 517SOL H 0.399 0.456 0.452\n 525SOL O 0.478 0.301 0.720\n 525SOL H 0.464 0.282 0.725\n 525SOL H 0.492 0.305 0.738\n 528SOL O 0.650 0.388 0.475\n 528SOL H 0.645 0.369 0.490\n 528SOL H 0.647 0.409 0.486\n 535SOL O 0.581 0.498 0.490\n 535SOL H 0.558 0.490 0.490\n 535SOL H 0.578 0.520 0.479\n 546SOL O 0.476 0.255 0.292\n 546SOL H 0.459 0.250 0.308\n 546SOL H 0.470 0.278 0.289\n 555SOL O 0.485 0.671 0.268\n 555SOL H 0.484 0.678 0.243\n 555SOL H 0.506 0.665 0.274\n 560SOL O 0.589 0.373 0.549\n 560SOL H 0.565 0.367 0.545\n 560SOL H 0.600 0.353 0.543\n 576SOL O 0.595 0.367 0.445\n 576SOL H 0.596 0.353 0.426\n 576SOL H 0.617 0.374 0.448\n 578SOL O 0.606 0.318 0.602\n 578SOL H 0.618 0.312 0.621\n 578SOL H 0.594 0.337 0.610\n 583SOL O 0.433 0.339 0.385\n 583SOL H 0.409 0.336 0.383\n 583SOL H 0.434 0.362 0.391\n 587SOL O 0.416 0.649 0.565\n 587SOL H 0.418 0.626 0.568\n 587SOL H 0.413 0.652 0.542\n 598SOL O 0.649 0.364 0.730\n 598SOL H 0.635 0.380 0.740\n 598SOL H 0.667 0.362 0.746\n 599SOL O 0.559 0.416 0.500\n 599SOL H 0.563 0.414 0.476\n 599SOL H 0.575 0.399 0.508\n 607SOL O 0.538 0.545 0.610\n 607SOL H 0.554 0.530 0.617\n 607SOL H 0.541 0.566 0.622\n 636SOL O 0.320 0.477 0.433\n 636SOL H 0.304 0.494 0.436\n 636SOL H 0.308 0.458 0.442\n 641SOL O 0.393 0.665 0.448\n 641SOL H 0.411 0.671 0.432\n 641SOL H 0.404 0.647 0.459\n 675SOL O 0.497 0.415 0.625\n 675SOL H 0.514 0.432 0.627\n 675SOL H 0.493 0.413 0.648\n 677SOL O 0.344 0.358 0.419\n 677SOL H 0.365 0.369 0.416\n 677SOL H 0.336 0.362 0.441\n 679SOL O 0.412 0.288 0.554\n 679SOL H 0.417 0.270 0.570\n 679SOL H 0.432 0.295 0.543\n 680SOL O 0.343 0.618 0.712\n 680SOL H 0.334 0.615 0.733\n 680SOL H 0.324 0.622 0.699\n 696SOL O 0.271 0.472 0.748\n 696SOL H 0.288 0.490 0.744\n 696SOL H 0.259 0.466 0.728\n 697SOL O 0.455 0.527 0.302\n 697SOL H 0.471 0.515 0.316\n 697SOL H 0.451 0.513 0.282\n 717SOL O 0.715 0.402 0.412\n 717SOL H 0.738 0.396 0.413\n 717SOL H 0.713 0.414 0.433\n 737SOL O 0.515 0.468 0.712\n 737SOL H 0.510 0.483 0.693\n 737SOL H 0.507 0.482 0.731\n 752SOL O 0.447 0.684 0.405\n 752SOL H 0.455 0.690 0.383\n 752SOL H 0.464 0.691 0.423\n 758SOL O 0.492 0.570 0.693\n 758SOL H 0.495 0.586 0.711\n 758SOL H 0.479 0.582 0.676\n 769SOL O 0.364 0.304 0.387\n 769SOL H 0.355 0.323 0.400\n 769SOL H 0.380 0.295 0.402\n 778SOL O 0.444 0.519 0.552\n 778SOL H 0.428 0.515 0.536\n 778SOL H 0.463 0.517 0.538\n 786SOL O 0.566 0.553 0.542\n 786SOL H 0.559 0.543 0.523\n 786SOL H 0.549 0.553 0.559\n 798SOL O 0.373 0.558 0.462\n 798SOL H 0.362 0.579 0.455\n 798SOL H 0.394 0.561 0.452\n 822SOL O 0.360 0.461 0.697\n 822SOL H 0.337 0.463 0.689\n 822SOL H 0.367 0.443 0.683\n 826SOL O 0.448 0.705 0.594\n 826SOL H 0.439 0.726 0.599\n 826SOL H 0.434 0.690 0.582\n 830SOL O 0.501 0.613 0.569\n 830SOL H 0.513 0.595 0.560\n 830SOL H 0.478 0.608 0.569\n 833SOL O 0.296 0.375 0.367\n 833SOL H 0.301 0.370 0.344\n 833SOL H 0.316 0.372 0.381\n 837SOL O 0.572 0.698 0.608\n 837SOL H 0.569 0.690 0.630\n 837SOL H 0.586 0.717 0.611\n 838SOL O 0.606 0.476 0.358\n 838SOL H 0.604 0.486 0.380\n 838SOL H 0.610 0.452 0.364\n 841SOL O 0.564 0.574 0.692\n 841SOL H 0.547 0.558 0.687\n 841SOL H 0.551 0.591 0.703\n 856SOL O 0.369 0.303 0.322\n 856SOL H 0.366 0.301 0.345\n 856SOL H 0.357 0.323 0.315\n 857SOL O 0.357 0.656 0.593\n 857SOL H 0.355 0.663 0.617\n 857SOL H 0.380 0.660 0.589\n 872SOL O 0.388 0.415 0.654\n 872SOL H 0.409 0.410 0.664\n 872SOL H 0.396 0.419 0.631\n 880SOL O 0.449 0.616 0.391\n 880SOL H 0.460 0.613 0.368\n 880SOL H 0.455 0.638 0.395\n 882SOL O 0.402 0.649 0.707\n 882SOL H 0.409 0.660 0.728\n 882SOL H 0.381 0.639 0.710\n 897SOL O 0.260 0.534 0.637\n 897SOL H 0.266 0.552 0.623\n 897SOL H 0.248 0.543 0.655\n 902SOL O 0.545 0.275 0.740\n 902SOL H 0.547 0.282 0.717\n 902SOL H 0.566 0.269 0.749\n 922SOL O 0.399 0.360 0.569\n 922SOL H 0.402 0.337 0.574\n 922SOL H 0.420 0.367 0.575\n 923SOL O 0.374 0.468 0.330\n 923SOL H 0.396 0.461 0.336\n 923SOL H 0.357 0.456 0.343\n 930SOL O 0.585 0.443 0.658\n 930SOL H 0.605 0.434 0.650\n 930SOL H 0.582 0.427 0.675\n 937SOL O 0.566 0.366 0.342\n 937SOL H 0.545 0.377 0.343\n 937SOL H 0.580 0.385 0.347\n 938SOL O 0.317 0.363 0.306\n 938SOL H 0.336 0.374 0.297\n 938SOL H 0.300 0.371 0.291\n 941SOL O 0.282 0.430 0.463\n 941SOL H 0.269 0.420 0.445\n 941SOL H 0.266 0.445 0.475\n 971SOL O 0.679 0.669 0.571\n 971SOL H 0.671 0.647 0.571\n 971SOL H 0.661 0.681 0.561\n 989SOL O 0.513 0.392 0.445\n 989SOL H 0.510 0.394 0.468\n 989SOL H 0.513 0.368 0.441\n 1038SOL O 0.305 0.599 0.317\n 1038SOL H 0.285 0.594 0.328\n 1038SOL H 0.305 0.620 0.308\n 1053SOL O 0.513 0.584 0.486\n 1053SOL H 0.499 0.603 0.491\n 1053SOL H 0.503 0.568 0.474\n 1068SOL O 0.564 0.671 0.349\n 1068SOL H 0.553 0.690 0.342\n 1068SOL H 0.581 0.670 0.332\n 1085SOL O 0.365 0.714 0.388\n 1085SOL H 0.386 0.725 0.393\n 1085SOL H 0.369 0.691 0.387\n 1094SOL O 0.629 0.572 0.680\n 1094SOL H 0.604 0.578 0.685\n 1094SOL H 0.631 0.572 0.657\n 1099SOL O 0.476 0.641 0.504\n 1099SOL H 0.485 0.641 0.524\n 1099SOL H 0.454 0.632 0.506\n 1116SOL O 0.629 0.702 0.362\n 1116SOL H 0.628 0.720 0.346\n 1116SOL H 0.607 0.696 0.365\n 1127SOL O 0.557 0.355 0.631\n 1127SOL H 0.552 0.378 0.635\n 1127SOL H 0.536 0.343 0.629\n 1132SOL O 0.604 0.663 0.290\n 1132SOL H 0.626 0.667 0.281\n 1132SOL H 0.593 0.644 0.279\n 1141SOL O 0.456 0.659 0.661\n 1141SOL H 0.438 0.659 0.676\n 1141SOL H 0.452 0.671 0.641\n 1143SOL O 0.351 0.581 0.367\n 1143SOL H 0.339 0.584 0.347\n 1143SOL H 0.369 0.567 0.362\n 1159SOL O 0.519 0.723 0.320\n 1159SOL H 0.526 0.725 0.297\n 1159SOL H 0.496 0.717 0.320\n 1162SOL O 0.662 0.543 0.525\n 1162SOL H 0.683 0.535 0.529\n 1162SOL H 0.646 0.531 0.540\n 1163SOL O 0.577 0.652 0.412\n 1163SOL H 0.573 0.653 0.388\n 1163SOL H 0.601 0.647 0.412\n 1165SOL O 0.333 0.514 0.561\n 1165SOL H 0.326 0.520 0.538\n 1165SOL H 0.315 0.501 0.572\n 1168SOL O 0.292 0.606 0.665\n 1168SOL H 0.304 0.587 0.657\n 1168SOL H 0.268 0.602 0.657\n 1183SOL O 0.447 0.400 0.685\n 1183SOL H 0.464 0.404 0.700\n 1183SOL H 0.448 0.377 0.681\n 1196SOL O 0.287 0.404 0.593\n 1196SOL H 0.310 0.394 0.596\n 1196SOL H 0.294 0.428 0.598\n 1207SOL O 0.487 0.313 0.355\n 1207SOL H 0.466 0.314 0.363\n 1207SOL H 0.495 0.335 0.346\n 1213SOL O 0.544 0.663 0.528\n 1213SOL H 0.534 0.680 0.543\n 1213SOL H 0.542 0.672 0.506\n 1219SOL O 0.267 0.528 0.423\n 1219SOL H 0.251 0.540 0.435\n 1219SOL H 0.255 0.513 0.409\n 1222SOL O 0.407 0.441 0.589\n 1222SOL H 0.388 0.442 0.578\n 1222SOL H 0.415 0.462 0.592\n 1227SOL O 0.650 0.427 0.552\n 1227SOL H 0.627 0.427 0.553\n 1227SOL H 0.656 0.436 0.573\n 1230SOL O 0.439 0.596 0.645\n 1230SOL H 0.451 0.616 0.651\n 1230SOL H 0.424 0.588 0.662\n 1233SOL O 0.462 0.314 0.517\n 1233SOL H 0.472 0.298 0.503\n 1233SOL H 0.447 0.326 0.501\n 1246SOL O 0.427 0.357 0.469\n 1246SOL H 0.410 0.362 0.484\n 1246SOL H 0.448 0.368 0.474\n 1254SOL O 0.549 0.685 0.461\n 1254SOL H 0.560 0.671 0.446\n 1254SOL H 0.526 0.687 0.457\n 1264SOL O 0.341 0.596 0.573\n 1264SOL H 0.349 0.576 0.578\n 1264SOL H 0.353 0.612 0.586\n 1269SOL O 0.491 0.350 0.670\n 1269SOL H 0.502 0.369 0.678\n 1269SOL H 0.491 0.338 0.691\n 1270SOL O 0.371 0.391 0.729\n 1270SOL H 0.371 0.378 0.750\n 1270SOL H 0.385 0.408 0.735\n 1306SOL O 0.378 0.462 0.258\n 1306SOL H 0.360 0.475 0.251\n 1306SOL H 0.376 0.463 0.282\n 1317SOL O 0.610 0.414 0.381\n 1317SOL H 0.626 0.396 0.386\n 1317SOL H 0.598 0.417 0.402\n 1325SOL O 0.472 0.738 0.258\n 1325SOL H 0.490 0.752 0.249\n 1325SOL H 0.478 0.718 0.268\n 1328SOL O 0.407 0.290 0.453\n 1328SOL H 0.419 0.310 0.450\n 1328SOL H 0.388 0.290 0.470\n 1333SOL O 0.559 0.719 0.262\n 1333SOL H 0.573 0.702 0.273\n 1333SOL H 0.562 0.715 0.240\n 1343SOL O 0.674 0.615 0.705\n 1343SOL H 0.697 0.613 0.696\n 1343SOL H 0.659 0.604 0.689\n 1350SOL O 0.646 0.530 0.456\n 1350SOL H 0.665 0.541 0.447\n 1350SOL H 0.652 0.526 0.479\n 1358SOL O 0.638 0.351 0.277\n 1358SOL H 0.650 0.340 0.294\n 1358SOL H 0.615 0.347 0.278\n 1363SOL O 0.354 0.444 0.555\n 1363SOL H 0.345 0.429 0.540\n 1363SOL H 0.342 0.465 0.551\n 1367SOL O 0.362 0.681 0.660\n 1367SOL H 0.370 0.704 0.660\n 1367SOL H 0.373 0.673 0.679\n 1374SOL O 0.476 0.592 0.331\n 1374SOL H 0.491 0.607 0.319\n 1374SOL H 0.471 0.575 0.317\n 1379SOL O 0.324 0.591 0.430\n 1379SOL H 0.302 0.593 0.424\n 1379SOL H 0.337 0.587 0.408\n 1388SOL O 0.497 0.319 0.611\n 1388SOL H 0.488 0.331 0.593\n 1388SOL H 0.490 0.331 0.631\n 1392SOL O 0.532 0.259 0.345\n 1392SOL H 0.524 0.239 0.357\n 1392SOL H 0.515 0.271 0.335\n 1397SOL O 0.624 0.704 0.550\n 1397SOL H 0.620 0.695 0.528\n 1397SOL H 0.612 0.688 0.564\n 1408SOL O 0.366 0.641 0.389\n 1408SOL H 0.365 0.642 0.414\n 1408SOL H 0.363 0.620 0.379\n 1423SOL O 0.443 0.510 0.617\n 1423SOL H 0.450 0.510 0.595\n 1423SOL H 0.463 0.512 0.630\n 1474SOL O 0.492 0.411 0.517\n 1474SOL H 0.513 0.422 0.513\n 1474SOL H 0.478 0.429 0.515\n 1485SOL O 0.561 0.485 0.612\n 1485SOL H 0.572 0.472 0.629\n 1485SOL H 0.572 0.477 0.591\n 1518SOL O 0.615 0.636 0.592\n 1518SOL H 0.595 0.634 0.603\n 1518SOL H 0.611 0.628 0.571\n 1521SOL O 0.278 0.587 0.587\n 1521SOL H 0.298 0.595 0.582\n 1521SOL H 0.269 0.573 0.569\n 1535SOL O 0.597 0.602 0.342\n 1535SOL H 0.582 0.586 0.333\n 1535SOL H 0.589 0.623 0.334\n 1541SOL O 0.665 0.676 0.729\n 1541SOL H 0.645 0.687 0.726\n 1541SOL H 0.664 0.655 0.718\n 1546SOL O 0.455 0.521 0.731\n 1546SOL H 0.438 0.521 0.715\n 1546SOL H 0.460 0.544 0.736\n 1557SOL O 0.679 0.598 0.574\n 1557SOL H 0.703 0.595 0.578\n 1557SOL H 0.674 0.590 0.551\n 1568SOL O 0.704 0.454 0.462\n 1568SOL H 0.712 0.449 0.484\n 1568SOL H 0.682 0.463 0.465\n 1576SOL O 0.693 0.440 0.357\n 1576SOL H 0.695 0.465 0.356\n 1576SOL H 0.691 0.432 0.379\n 1579SOL O 0.297 0.454 0.660\n 1579SOL H 0.276 0.463 0.667\n 1579SOL H 0.294 0.430 0.661\n 1613SOL O 0.496 0.251 0.625\n 1613SOL H 0.496 0.275 0.628\n 1613SOL H 0.516 0.245 0.637\n 1628SOL O 0.396 0.339 0.692\n 1628SOL H 0.392 0.361 0.702\n 1628SOL H 0.402 0.325 0.709\n 1637SOL O 0.500 0.382 0.337\n 1637SOL H 0.501 0.399 0.318\n 1637SOL H 0.485 0.393 0.350\n 1646SOL O 0.682 0.404 0.293\n 1646SOL H 0.664 0.389 0.288\n 1646SOL H 0.676 0.417 0.313\n 1647SOL O 0.533 0.613 0.739\n 1647SOL H 0.544 0.630 0.751\n 1647SOL H 0.526 0.597 0.757\n 1672SOL O 0.734 0.508 0.618\n 1672SOL H 0.743 0.489 0.629\n 1672SOL H 0.725 0.522 0.637\n 1688SOL O 0.597 0.508 0.413\n 1688SOL H 0.614 0.514 0.429\n 1688SOL H 0.576 0.507 0.424\n 1704SOL O 0.546 0.711 0.681\n 1704SOL H 0.535 0.690 0.677\n 1704SOL H 0.568 0.708 0.687\n 1722SOL O 0.718 0.367 0.480\n 1722SOL H 0.697 0.378 0.475\n 1722SOL H 0.714 0.362 0.503\n 1739SOL O 0.747 0.492 0.430\n 1739SOL H 0.728 0.482 0.442\n 1739SOL H 0.739 0.503 0.411\n 1749SOL O 0.581 0.586 0.405\n 1749SOL H 0.572 0.607 0.414\n 1749SOL H 0.588 0.590 0.383\n 1755SOL O 0.537 0.477 0.333\n 1755SOL H 0.550 0.492 0.319\n 1755SOL H 0.555 0.472 0.348\n 1769SOL O 0.531 0.500 0.434\n 1769SOL H 0.512 0.498 0.448\n 1769SOL H 0.521 0.509 0.414\n 1771SOL O 0.590 0.458 0.547\n 1771SOL H 0.597 0.477 0.535\n 1771SOL H 0.577 0.446 0.531\n 1781SOL O 0.682 0.377 0.668\n 1781SOL H 0.669 0.370 0.687\n 1781SOL H 0.677 0.398 0.663\n 1806SOL O 0.324 0.446 0.370\n 1806SOL H 0.322 0.460 0.389\n 1806SOL H 0.309 0.427 0.369\n 1825SOL O 0.459 0.444 0.425\n 1825SOL H 0.481 0.435 0.426\n 1825SOL H 0.454 0.456 0.445\n 1844SOL O 0.562 0.435 0.425\n 1844SOL H 0.548 0.416 0.424\n 1844SOL H 0.548 0.452 0.431\n 1857SOL O 0.377 0.385 0.509\n 1857SOL H 0.354 0.382 0.501\n 1857SOL H 0.381 0.379 0.532\n 1867SOL O 0.577 0.604 0.272\n 1867SOL H 0.599 0.597 0.281\n 1867SOL H 0.576 0.603 0.247\n 1876SOL O 0.550 0.510 0.270\n 1876SOL H 0.558 0.488 0.264\n 1876SOL H 0.569 0.522 0.278\n 1891SOL O 0.520 0.404 0.698\n 1891SOL H 0.511 0.423 0.708\n 1891SOL H 0.537 0.395 0.712\n 1914SOL O 0.573 0.326 0.287\n 1914SOL H 0.572 0.341 0.305\n 1914SOL H 0.575 0.305 0.295\n 1915SOL O 0.422 0.448 0.494\n 1915SOL H 0.415 0.472 0.497\n 1915SOL H 0.406 0.436 0.506\n 1937SOL O 0.665 0.528 0.286\n 1937SOL H 0.674 0.523 0.308\n 1937SOL H 0.662 0.552 0.287\n 1968SOL O 0.321 0.330 0.699\n 1968SOL H 0.310 0.345 0.683\n 1968SOL H 0.344 0.330 0.691\n 1977SOL O 0.580 0.315 0.490\n 1977SOL H 0.560 0.323 0.499\n 1977SOL H 0.589 0.333 0.475\n 1984SOL O 0.306 0.540 0.496\n 1984SOL H 0.326 0.542 0.484\n 1984SOL H 0.288 0.529 0.487\n 1999SOL O 0.314 0.371 0.482\n 1999SOL H 0.300 0.350 0.482\n 1999SOL H 0.298 0.389 0.482\n 2007SOL O 0.677 0.444 0.661\n 2007SOL H 0.666 0.459 0.648\n 2007SOL H 0.699 0.452 0.663\n 2030SOL O 0.347 0.372 0.616\n 2030SOL H 0.359 0.384 0.632\n 2030SOL H 0.363 0.367 0.599\n 2041SOL O 0.644 0.459 0.489\n 2041SOL H 0.623 0.470 0.487\n 2041SOL H 0.645 0.453 0.512\n 2074SOL O 0.581 0.452 0.732\n 2074SOL H 0.600 0.462 0.718\n 2074SOL H 0.560 0.459 0.722\n 2100SOL O 0.445 0.420 0.363\n 2100SOL H 0.437 0.423 0.385\n 2100SOL H 0.456 0.440 0.357\n 2110SOL O 0.436 0.589 0.575\n 2110SOL H 0.436 0.586 0.599\n 2110SOL H 0.439 0.568 0.565\n 2113SOL O 0.367 0.529 0.619\n 2113SOL H 0.391 0.529 0.617\n 2113SOL H 0.355 0.523 0.599\n 2156SOL O 0.368 0.677 0.510\n 2156SOL H 0.361 0.654 0.506\n 2156SOL H 0.375 0.682 0.488\n 2171SOL O 0.664 0.602 0.364\n 2171SOL H 0.657 0.616 0.381\n 2171SOL H 0.647 0.597 0.348\n 2185SOL O 0.587 0.391 0.728\n 2185SOL H 0.576 0.378 0.745\n 2185SOL H 0.582 0.414 0.732\n 2188SOL O 0.371 0.395 0.269\n 2188SOL H 0.368 0.417 0.260\n 2188SOL H 0.394 0.395 0.278\n 2199SOL O 0.364 0.680 0.264\n 2199SOL H 0.366 0.694 0.244\n 2199SOL H 0.384 0.668 0.269\n 2201SOL O 0.468 0.371 0.575\n 2201SOL H 0.475 0.386 0.594\n 2201SOL H 0.478 0.376 0.556\n 2221SOL O 0.710 0.610 0.488\n 2221SOL H 0.724 0.601 0.471\n 2221SOL H 0.687 0.601 0.484';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol3.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell3(){var cell=ChemDoodle.readCIF(Fmol, $("Mol3x").value, $("Mol3y").value, $("Mol3z").value);Mol3.loadContent([cell.molecule], [cell.unitCell]);Mol3.repaint()}function setModel3(model){Mol3.specs.set3DRepresentation(model);Mol3.setupScene();Mol3.repaint()}function setProj3(yesPers){Mol3.specs.projectionPerspective_3D = yesPers;Mol3.setupScene();Mol3.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj3(true)">投影<input type="radio" name="group2" onclick="setProj3(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel3('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel3('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel3('Stick')">棍状<input type="radio" name="model" onclick="setModel3('Wireframe')">线框<input type="radio" name="model" onclick="setModel3('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.3</figurecaption></figure>
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol4=new ChemDoodle.TransformCanvas3D('Mol-4', 650,400);Mol4.specs.atoms_resolution_3D = 15;Mol4.specs.bonds_resolution_3D = 15;Mol4.specs.shapes_color = '#fff';Mol4.specs.projectionPerspective_3D = false;Mol4.specs.set3DRepresentation('Ball and Stick');Mol4.specs.crystals_unitCellLineWidth = 1.5;Mol4.handle = null;Mol4.timeout = 15;Mol4.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol4.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol4.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol4.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol4.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224_Zmin=0\n830\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 40.5242\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.500 0.500 0.500\n 3SOL O 0.432 0.391 0.297\n 3SOL H 0.442 0.370 0.290\n 3SOL H 0.435 0.393 0.321\n 7SOL H 0.557 0.743 0.553\n 7SOL H 0.596 0.739 0.553\n 17SOL O 0.640 0.519 0.722\n 17SOL H 0.636 0.535 0.704\n 17SOL H 0.634 0.528 0.742\n 20SOL O 0.724 0.285 0.626\n 20SOL H 0.710 0.286 0.606\n 20SOL H 0.725 0.263 0.630\n 27SOL O 0.706 0.678 0.383\n 27SOL H 0.725 0.663 0.377\n 27SOL H 0.689 0.673 0.367\n 31SOL O 0.582 0.324 0.392\n 31SOL H 0.574 0.339 0.373\n 31SOL H 0.586 0.302 0.385\n 34SOL O 0.722 0.578 0.333\n 34SOL H 0.702 0.590 0.341\n 34SOL H 0.725 0.557 0.346\n 37SOL O 0.524 0.629 0.303\n 37SOL H 0.537 0.643 0.319\n 37SOL H 0.541 0.618 0.291\n 40SOL O 0.570 0.307 0.681\n 40SOL H 0.593 0.308 0.688\n 40SOL H 0.565 0.324 0.667\n 44SOL O 0.592 0.616 0.533\n 44SOL H 0.574 0.632 0.529\n 44SOL H 0.585 0.593 0.531\n 45SOL O 0.301 0.675 0.552\n 45SOL H 0.279 0.668 0.560\n 45SOL H 0.316 0.667 0.570\n 55SOL O 0.506 0.274 0.477\n 55SOL H 0.520 0.292 0.471\n 55SOL H 0.508 0.257 0.460\n 58SOL O 0.399 0.535 0.343\n 58SOL H 0.390 0.514 0.338\n 58SOL H 0.420 0.538 0.333\n 64SOL O 0.690 0.549 0.406\n 64SOL H 0.676 0.564 0.395\n 64SOL H 0.709 0.562 0.414\n 67SOL O 0.426 0.512 0.404\n 67SOL H 0.416 0.494 0.417\n 67SOL H 0.413 0.517 0.386\n 74SOL O 0.258 0.289 0.509\n 74SOL H 0.272 0.275 0.495\n 74SOL H 0.274 0.296 0.525\n 91SOL O 0.622 0.523 0.574\n 91SOL H 0.601 0.535 0.572\n 91SOL H 0.635 0.540 0.584\n 93SOL O 0.736 0.651 0.538\n 93SOL H 0.729 0.631 0.528\n 93SOL H 0.718 0.659 0.550\n 102SOL O 0.724 0.446 0.524\n 102SOL H 0.720 0.425 0.530\n 102SOL H 0.747 0.449 0.522\n 105SOL O 0.555 0.273 0.586\n 105SOL H 0.575 0.285 0.591\n 105SOL H 0.538 0.288 0.587\n 107SOL O 0.254 0.276 0.614\n 107SOL H 0.255 0.260 0.597\n 107SOL H 0.253 0.296 0.604\n 113SOL O 0.449 0.564 0.441\n 113SOL H 0.449 0.580 0.424\n 113SOL H 0.442 0.544 0.431\n 126SOL O 0.534 0.553 0.367\n 126SOL H 0.546 0.562 0.385\n 126SOL H 0.514 0.566 0.364\n 131SOL O 0.583 0.565 0.470\n 131SOL H 0.559 0.572 0.473\n 131SOL H 0.588 0.566 0.447\n 134SOL O 0.648 0.597 0.279\n 134SOL H 0.667 0.609 0.287\n 134SOL H 0.655 0.595 0.256\n 135SOL O 0.623 0.299 0.731\n 135SOL H 0.615 0.295 0.754\n 135SOL H 0.634 0.320 0.729\n 136SOL O 0.419 0.610 0.489\n 136SOL H 0.432 0.596 0.476\n 136SOL H 0.397 0.601 0.492\n 139SOL H 0.258 0.740 0.688\n 139SOL H 0.273 0.744 0.651\n 140SOL O 0.330 0.723 0.447\n 140SOL H 0.328 0.747 0.449\n 140SOL H 0.346 0.719 0.430\n 142SOL O 0.655 0.454 0.721\n 142SOL H 0.665 0.448 0.699\n 142SOL H 0.648 0.477 0.718\n 145SOL O 0.317 0.270 0.293\n 145SOL H 0.336 0.274 0.305\n 165SOL H 0.564 0.729 0.460\n 167SOL 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0.660\n 1579SOL H 0.276 0.463 0.667\n 1579SOL H 0.294 0.430 0.661\n 1581SOL O 0.299 0.660 0.284\n 1581SOL H 0.289 0.674 0.299\n 1581SOL H 0.321 0.667 0.283\n 1599SOL O 0.708 0.296 0.510\n 1599SOL H 0.710 0.277 0.493\n 1599SOL H 0.728 0.308 0.506\n 1613SOL O 0.496 0.251 0.625\n 1613SOL H 0.496 0.275 0.628\n 1628SOL O 0.396 0.339 0.692\n 1628SOL H 0.392 0.361 0.702\n 1628SOL H 0.402 0.325 0.709\n 1637SOL O 0.500 0.382 0.337\n 1637SOL H 0.501 0.399 0.318\n 1637SOL H 0.485 0.393 0.350\n 1646SOL O 0.682 0.404 0.293\n 1646SOL H 0.664 0.389 0.288\n 1646SOL H 0.676 0.417 0.313\n 1647SOL O 0.533 0.613 0.739\n 1647SOL H 0.544 0.630 0.751\n 1647SOL H 0.526 0.597 0.757\n 1656SOL O 0.430 0.747 0.470\n 1656SOL H 0.433 0.749 0.446\n 1671SOL O 0.687 0.673 0.452\n 1671SOL H 0.697 0.671 0.428\n 1671SOL H 0.694 0.654 0.463\n 1672SOL O 0.734 0.508 0.618\n 1672SOL H 0.743 0.489 0.629\n 1672SOL H 0.725 0.522 0.637\n 1674SOL O 0.298 0.726 0.299\n 1674SOL H 0.320 0.735 0.307\n 1674SOL H 0.298 0.730 0.276\n 1688SOL O 0.597 0.508 0.413\n 1688SOL H 0.614 0.514 0.429\n 1688SOL H 0.576 0.507 0.424\n 1694SOL O 0.716 0.714 0.710\n 1694SOL H 0.714 0.729 0.693\n 1694SOL H 0.694 0.706 0.709\n 1704SOL O 0.546 0.711 0.681\n 1704SOL H 0.535 0.690 0.677\n 1704SOL H 0.568 0.708 0.687\n 1722SOL O 0.718 0.367 0.480\n 1722SOL H 0.697 0.378 0.475\n 1722SOL H 0.714 0.362 0.503\n 1733SOL H 0.686 0.257 0.271\n 1739SOL O 0.747 0.492 0.430\n 1739SOL H 0.728 0.482 0.442\n 1739SOL H 0.739 0.503 0.411\n 1743SOL O 0.311 0.301 0.550\n 1743SOL H 0.311 0.298 0.574\n 1743SOL H 0.331 0.291 0.542\n 1749SOL O 0.581 0.586 0.405\n 1749SOL H 0.572 0.607 0.414\n 1749SOL H 0.588 0.590 0.383\n 1755SOL O 0.537 0.477 0.333\n 1755SOL H 0.550 0.492 0.319\n 1755SOL H 0.555 0.472 0.348\n 1767SOL H 0.275 0.749 0.478\n 1769SOL O 0.531 0.500 0.434\n 1769SOL H 0.512 0.498 0.448\n 1769SOL H 0.521 0.509 0.414\n 1771SOL O 0.590 0.458 0.547\n 1771SOL H 0.597 0.477 0.535\n 1771SOL H 0.577 0.446 0.531\n 1781SOL O 0.682 0.377 0.668\n 1781SOL H 0.669 0.370 0.687\n 1781SOL H 0.677 0.398 0.663\n 1782SOL O 0.710 0.649 0.635\n 1782SOL H 0.700 0.645 0.614\n 1782SOL H 0.725 0.667 0.629\n 1790SOL H 0.612 0.744 0.387\n 1806SOL O 0.324 0.446 0.370\n 1806SOL H 0.322 0.460 0.389\n 1806SOL H 0.309 0.427 0.369\n 1825SOL O 0.459 0.444 0.425\n 1825SOL H 0.481 0.435 0.426\n 1825SOL H 0.454 0.456 0.445\n 1844SOL O 0.562 0.435 0.425\n 1844SOL H 0.548 0.416 0.424\n 1844SOL H 0.548 0.452 0.431\n 1857SOL O 0.377 0.385 0.509\n 1857SOL H 0.354 0.382 0.501\n 1857SOL H 0.381 0.379 0.532\n 1867SOL O 0.577 0.604 0.272\n 1867SOL H 0.599 0.597 0.281\n 1867SOL H 0.576 0.603 0.247\n 1876SOL O 0.550 0.510 0.270\n 1876SOL H 0.558 0.488 0.264\n 1876SOL H 0.569 0.522 0.278\n 1891SOL O 0.520 0.404 0.698\n 1891SOL H 0.511 0.423 0.708\n 1891SOL H 0.537 0.395 0.712\n 1905SOL O 0.293 0.672 0.485\n 1905SOL H 0.300 0.671 0.508\n 1905SOL H 0.308 0.688 0.475\n 1914SOL O 0.573 0.326 0.287\n 1914SOL H 0.572 0.341 0.305\n 1914SOL H 0.575 0.305 0.295\n 1915SOL O 0.422 0.448 0.494\n 1915SOL H 0.415 0.472 0.497\n 1915SOL H 0.406 0.436 0.506\n 1925SOL O 0.284 0.735 0.387\n 1925SOL H 0.299 0.733 0.404\n 1925SOL H 0.292 0.718 0.372\n 1934SOL O 0.297 0.269 0.694\n 1934SOL H 0.314 0.252 0.697\n 1934SOL H 0.310 0.289 0.688\n 1937SOL O 0.665 0.528 0.286\n 1937SOL H 0.674 0.523 0.308\n 1937SOL H 0.662 0.552 0.287\n 1958SOL O 0.714 0.710 0.312\n 1958SOL H 0.709 0.727 0.329\n 1958SOL H 0.710 0.721 0.291\n 1968SOL O 0.321 0.330 0.699\n 1968SOL H 0.310 0.345 0.683\n 1968SOL H 0.344 0.330 0.691\n 1977SOL O 0.580 0.315 0.490\n 1977SOL H 0.560 0.323 0.499\n 1977SOL H 0.589 0.333 0.475\n 1984SOL O 0.306 0.540 0.496\n 1984SOL H 0.326 0.542 0.484\n 1984SOL H 0.288 0.529 0.487\n 1995SOL O 0.280 0.717 0.714\n 1995SOL H 0.304 0.717 0.717\n 1995SOL H 0.273 0.720 0.737\n 1999SOL O 0.314 0.371 0.482\n 1999SOL H 0.300 0.350 0.482\n 1999SOL H 0.298 0.389 0.482\n 2007SOL O 0.677 0.444 0.661\n 2007SOL H 0.666 0.459 0.648\n 2007SOL H 0.699 0.452 0.663\n 2009SOL O 0.308 0.735 0.626\n 2009SOL H 0.332 0.743 0.622\n 2009SOL H 0.307 0.713 0.617\n 2022SOL O 0.317 0.276 0.617\n 2022SOL H 0.296 0.274 0.628\n 2022SOL H 0.324 0.256 0.607\n 2030SOL O 0.347 0.372 0.616\n 2030SOL H 0.359 0.384 0.632\n 2030SOL H 0.363 0.367 0.599\n 2031SOL O 0.677 0.313 0.324\n 2031SOL H 0.690 0.292 0.321\n 2031SOL H 0.672 0.315 0.347\n 2041SOL O 0.644 0.459 0.489\n 2041SOL H 0.623 0.470 0.487\n 2041SOL H 0.645 0.453 0.512\n 2048SOL O 0.275 0.262 0.444\n 2048SOL H 0.267 0.278 0.429\n 2055SOL O 0.695 0.646 0.298\n 2055SOL H 0.716 0.639 0.286\n 2055SOL H 0.701 0.668 0.303\n 2074SOL O 0.581 0.452 0.732\n 2074SOL H 0.600 0.462 0.718\n 2074SOL H 0.560 0.459 0.722\n 2100SOL O 0.445 0.420 0.363\n 2100SOL H 0.437 0.423 0.385\n 2100SOL H 0.456 0.440 0.357\n 2103SOL O 0.248 0.367 0.552\n 2103SOL H 0.249 0.362 0.527\n 2103SOL H 0.269 0.377 0.559\n 2110SOL O 0.436 0.589 0.575\n 2110SOL H 0.436 0.586 0.599\n 2110SOL H 0.439 0.568 0.565\n 2113SOL O 0.367 0.529 0.619\n 2113SOL H 0.391 0.529 0.617\n 2113SOL H 0.355 0.523 0.599\n 2156SOL O 0.368 0.677 0.510\n 2156SOL H 0.361 0.654 0.506\n 2156SOL H 0.375 0.682 0.488\n 2164SOL H 0.571 0.263 0.662\n 2168SOL O 0.740 0.257 0.270\n 2168SOL H 0.759 0.272 0.270\n 2171SOL O 0.664 0.602 0.364\n 2171SOL H 0.657 0.616 0.381\n 2171SOL H 0.647 0.597 0.348\n 2174SOL O 0.365 0.277 0.508\n 2174SOL H 0.385 0.274 0.520\n 2174SOL H 0.355 0.256 0.501\n 2185SOL O 0.587 0.391 0.728\n 2185SOL H 0.576 0.378 0.745\n 2185SOL H 0.582 0.414 0.732\n 2188SOL O 0.371 0.395 0.269\n 2188SOL H 0.368 0.417 0.260\n 2188SOL H 0.394 0.395 0.278\n 2199SOL O 0.364 0.680 0.264\n 2199SOL H 0.366 0.694 0.244\n 2199SOL H 0.384 0.668 0.269\n 2201SOL O 0.468 0.371 0.575\n 2201SOL H 0.475 0.386 0.594\n 2201SOL H 0.478 0.376 0.556\n 2221SOL O 0.710 0.610 0.488\n 2221SOL H 0.724 0.601 0.471\n 2221SOL H 0.687 0.601 0.484';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol4.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell4(){var cell=ChemDoodle.readCIF(Fmol, $("Mol4x").value, $("Mol4y").value, $("Mol4z").value);Mol4.loadContent([cell.molecule], [cell.unitCell]);Mol4.repaint()}function setModel4(model){Mol4.specs.set3DRepresentation(model);Mol4.setupScene();Mol4.repaint()}function setProj4(yesPers){Mol4.specs.projectionPerspective_3D = yesPers;Mol4.setupScene();Mol4.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj4(true)">投影<input type="radio" name="group2" onclick="setProj4(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel4('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel4('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel4('Stick')">棍状<input type="radio" name="model" onclick="setModel4('Wireframe')">线框<input type="radio" name="model" onclick="setModel4('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.4</figurecaption></figure>
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol5=new ChemDoodle.TransformCanvas3D('Mol-5', 650,400);Mol5.specs.atoms_resolution_3D = 15;Mol5.specs.bonds_resolution_3D = 15;Mol5.specs.shapes_color = '#fff';Mol5.specs.projectionPerspective_3D = false;Mol5.specs.set3DRepresentation('Ball and Stick');Mol5.specs.crystals_unitCellLineWidth = 1.5;Mol5.handle = null;Mol5.timeout = 15;Mol5.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol5.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol5.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol5.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol5.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224_Zmin=0\n 6673\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 121.573\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.500 0.500 0.500\n 2SOL O 0.732 0.045 0.481\n 2SOL H 0.726 0.033 0.475\n 2SOL H 0.737 0.068 0.479\n 3SOL O 0.432 0.391 0.432\n 3SOL H 0.442 0.370 0.430\n 3SOL H 0.435 0.393 0.440\n 4SOL O 0.390 0.916 0.646\n 4SOL H 0.373 0.918 0.641\n 4SOL H 0.381 0.908 0.654\n 5SOL O 0.469 0.597 0.405\n 5SOL H 0.483 0.580 0.407\n 5SOL H 0.480 0.602 0.398\n 6SOL O 0.740 0.965 0.408\n 6SOL H 0.738 0.975 0.400\n 6SOL H 0.755 0.946 0.405\n 7SOL O 0.578 0.755 0.517\n 7SOL H 0.557 0.743 0.518\n 7SOL H 0.596 0.739 0.518\n 8SOL O 0.451 0.926 0.466\n 8SOL H 0.453 0.935 0.473\n 8SOL H 0.428 0.923 0.464\n 9SOL O 0.714 0.058 0.652\n 9SOL H 0.696 0.072 0.650\n 9SOL H 0.734 0.071 0.652\n 10SOL O 0.248 0.481 0.496\n 10SOL H 0.243 0.480 0.503\n 10SOL H 0.235 0.498 0.492\n 11SOL O 0.838 0.346 0.421\n 11SOL H 0.838 0.356 0.414\n 11SOL H 0.861 0.347 0.423\n 12SOL O 0.133 0.416 0.597\n 12SOL H 0.133 0.439 0.595\n 12SOL H 0.132 0.405 0.590\n 13SOL O 0.006 0.797 0.494\n 13SOL H 0.027 0.809 0.496\n 13SOL H -0.010 0.811 0.491\n 14SOL O 0.168 0.499 0.654\n 14SOL H 0.186 0.484 0.655\n 14SOL H 0.171 0.522 0.657\n 15SOL O 0.349 0.053 0.437\n 15SOL H 0.341 0.036 0.442\n 15SOL H 0.330 0.063 0.433\n 16SOL O 0.048 0.866 0.533\n 16SOL H 0.045 0.842 0.532\n 16SOL H 0.027 0.872 0.536\n 17SOL O 0.640 0.519 0.574\n 17SOL H 0.636 0.535 0.568\n 17SOL H 0.634 0.528 0.581\n 18SOL O 0.033 0.012 0.519\n 18SOL H 0.040 -0.006 0.523\n 18SOL H 0.053 0.026 0.520\n 19SOL O 0.581 0.824 0.521\n 19SOL H 0.578 0.801 0.519\n 19SOL H 0.572 0.836 0.515\n 20SOL O 0.724 0.285 0.542\n 20SOL H 0.710 0.286 0.535\n 20SOL H 0.725 0.263 0.543\n 21SOL O 0.243 0.432 0.638\n 21SOL H 0.254 0.412 0.637\n 21SOL H 0.253 0.448 0.634\n 22SOL O 0.765 0.799 0.458\n 22SOL H 0.782 0.803 0.463\n 22SOL H 0.751 0.782 0.462\n 23SOL O 0.150 0.591 0.487\n 23SOL H 0.140 0.611 0.488\n 23SOL H 0.158 0.591 0.480\n 24SOL O 0.514 0.944 0.424\n 24SOL H 0.520 0.923 0.422\n 24SOL H 0.494 0.951 0.420\n 25SOL O 0.172 0.711 0.399\n 25SOL H 0.167 0.688 0.397\n 25SOL H 0.192 0.718 0.395\n 26SOL O 0.990 0.618 0.637\n 26SOL H 0.968 0.620 0.633\n 26SOL H 0.999 0.596 0.636\n 27SOL O 0.706 0.678 0.461\n 27SOL H 0.725 0.663 0.459\n 27SOL H 0.689 0.673 0.456\n 28SOL O 0.323 0.386 0.609\n 28SOL H 0.331 0.407 0.608\n 28SOL H 0.304 0.383 0.604\n 29SOL O 0.480 0.981 0.370\n 29SOL H 0.467 0.979 0.376\n 29SOL H 0.483 0.959 0.367\n 30SOL O 0.164 0.311 0.562\n 30SOL H 0.167 0.317 0.570\n 30SOL H 0.186 0.303 0.560\n 31SOL O 0.582 0.324 0.464\n 31SOL H 0.574 0.339 0.458\n 31SOL H 0.586 0.302 0.462\n 32SOL O 0.611 0.107 0.387\n 32SOL H 0.592 0.123 0.387\n 32SOL H 0.613 0.103 0.395\n 33SOL O 0.088 0.484 0.483\n 33SOL H 0.100 0.475 0.477\n 33SOL H 0.064 0.477 0.483\n 34SOL O 0.722 0.578 0.445\n 34SOL H 0.702 0.590 0.447\n 34SOL H 0.725 0.557 0.449\n 35SOL O 0.757 0.449 0.654\n 35SOL H 0.765 0.450 0.647\n 35SOL H 0.738 0.436 0.653\n 36SOL O 0.678 0.095 0.476\n 36SOL H 0.677 0.074 0.480\n 36SOL H 0.687 0.092 0.468\n 37SOL O 0.524 0.629 0.434\n 37SOL H 0.537 0.643 0.440\n 37SOL H 0.541 0.618 0.431\n 38SOL O 0.278 0.621 0.376\n 38SOL H 0.296 0.635 0.377\n 38SOL H 0.271 0.622 0.369\n 39SOL O 0.178 0.630 0.417\n 39SOL H 0.200 0.639 0.417\n 39SOL H 0.182 0.607 0.418\n 40SOL O 0.570 0.307 0.560\n 40SOL H 0.593 0.308 0.563\n 40SOL H 0.565 0.324 0.556\n 41SOL O 0.530 0.435 0.607\n 41SOL H 0.519 0.415 0.605\n 41SOL H 0.526 0.443 0.614\n 42SOL O 0.963 0.635 0.393\n 42SOL H 0.967 0.611 0.393\n 42SOL H 0.958 0.644 0.386\n 43SOL O 0.173 0.774 0.470\n 43SOL H 0.185 0.754 0.469\n 43SOL H 0.151 0.766 0.470\n 44SOL O 0.592 0.616 0.511\n 44SOL H 0.574 0.632 0.510\n 44SOL H 0.585 0.593 0.510\n 45SOL O 0.301 0.675 0.517\n 45SOL H 0.279 0.668 0.520\n 45SOL H 0.316 0.667 0.523\n 46SOL O 0.212 0.289 0.618\n 46SOL H 0.193 0.275 0.618\n 46SOL H 0.230 0.275 0.615\n 47SOL O 0.608 0.232 0.620\n 47SOL H 0.593 0.232 0.614\n 47SOL H 0.606 0.211 0.624\n 48SOL O 0.074 0.968 0.552\n 48SOL H 0.073 0.946 0.554\n 48SOL H 0.079 0.982 0.558\n 49SOL O 0.798 0.053 0.608\n 49SOL H 0.780 0.063 0.603\n 49SOL H 0.817 0.059 0.604\n 50SOL O 0.636 0.848 0.365\n 50SOL H 0.646 0.831 0.369\n 50SOL H 0.628 0.838 0.358\n 51SOL O 0.733 0.839 0.541\n 51SOL H 0.739 0.862 0.541\n 51SOL H 0.752 0.828 0.538\n 52SOL O 0.105 0.188 0.404\n 52SOL H 0.103 0.171 0.409\n 52SOL H 0.089 0.180 0.398\n 53SOL O 0.871 0.662 0.443\n 53SOL H 0.891 0.655 0.439\n 53SOL H 0.865 0.641 0.447\n 54SOL O 0.819 0.139 0.568\n 54SOL H 0.814 0.150 0.561\n 54SOL H 0.802 0.150 0.572\n 55SOL O 0.506 0.274 0.492\n 55SOL H 0.520 0.292 0.490\n 55SOL H 0.508 0.257 0.487\n 56SOL O 0.003 0.177 0.347\n 56SOL H 0.012 0.199 0.347\n 56SOL H 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1765SOL O 0.059 0.790 0.600\n 1765SOL H 0.066 0.775 0.594\n 1765SOL H 0.065 0.813 0.598\n 1766SOL O 0.291 0.531 0.619\n 1766SOL H 0.283 0.508 0.620\n 1766SOL H 0.281 0.543 0.625\n 1767SOL O 0.262 0.760 0.487\n 1767SOL H 0.276 0.774 0.483\n 1767SOL H 0.275 0.749 0.493\n 1768SOL O 0.353 0.922 0.629\n 1768SOL H 0.370 0.929 0.624\n 1768SOL H 0.345 0.902 0.625\n 1769SOL O 0.531 0.500 0.478\n 1769SOL H 0.512 0.498 0.483\n 1769SOL H 0.521 0.509 0.471\n 1770SOL O 0.885 0.971 0.495\n 1770SOL H 0.901 0.961 0.490\n 1770SOL H 0.884 0.957 0.501\n 1771SOL O 0.590 0.458 0.516\n 1771SOL H 0.597 0.477 0.512\n 1771SOL H 0.577 0.446 0.510\n 1772SOL O 0.099 0.637 0.575\n 1772SOL H 0.084 0.657 0.575\n 1772SOL H 0.097 0.627 0.582\n 1773SOL O 0.769 0.175 0.523\n 1773SOL H 0.779 0.182 0.516\n 1773SOL H 0.754 0.191 0.525\n 1774SOL O 0.732 0.020 0.632\n 1774SOL H 0.727 0.027 0.640\n 1774SOL H 0.714 0.024 0.628\n 1775SOL O 0.922 0.049 0.592\n 1775SOL H 0.938 0.033 0.589\n 1775SOL H 0.901 0.037 0.592\n 1776SOL O 0.379 0.665 0.593\n 1776SOL H 0.363 0.648 0.594\n 1776SOL H 0.369 0.685 0.595\n 1777SOL O 0.596 0.839 0.468\n 1777SOL H 0.607 0.824 0.473\n 1777SOL H 0.614 0.854 0.467\n 1778SOL O 0.503 0.624 0.341\n 1778SOL H 0.502 0.599 0.343\n 1778SOL H 0.505 0.631 0.348\n 1779SOL O 0.208 0.848 0.354\n 1779SOL H 0.219 0.862 0.360\n 1779SOL H 0.204 0.865 0.348\n 1780SOL O 0.160 0.451 0.570\n 1780SOL H 0.179 0.439 0.574\n 1780SOL H 0.147 0.464 0.575\n 1781SOL O 0.682 0.377 0.556\n 1781SOL H 0.669 0.370 0.562\n 1781SOL H 0.677 0.398 0.554\n 1782SOL O 0.710 0.649 0.545\n 1782SOL H 0.700 0.645 0.538\n 1782SOL H 0.725 0.667 0.543\n 1783SOL O 0.303 0.293 0.587\n 1783SOL H 0.299 0.281 0.580\n 1783SOL H 0.313 0.280 0.592\n 1784SOL O 0.909 0.062 0.638\n 1784SOL H 0.929 0.066 0.633\n 1784SOL H 0.894 0.049 0.633\n 1785SOL O 0.025 0.763 0.635\n 1785SOL H 0.009 0.781 0.635\n 1785SOL H 0.014 0.742 0.632\n 1786SOL O 0.476 0.121 0.594\n 1786SOL H 0.475 0.117 0.586\n 1786SOL H 0.460 0.108 0.597\n 1787SOL O 0.175 0.896 0.638\n 1787SOL H 0.167 0.890 0.645\n 1787SOL H 0.170 0.878 0.633\n 1788SOL O 0.615 0.014 0.384\n 1788SOL H 0.620 0.003 0.391\n 1788SOL H 0.609 -0.006 0.380\n 1789SOL O 0.340 0.771 0.574\n 1789SOL H 0.318 0.781 0.575\n 1789SOL H 0.352 0.772 0.581\n 1790SOL O 0.598 0.763 0.463\n 1790SOL H 0.591 0.769 0.456\n 1790SOL H 0.612 0.744 0.463\n 1791SOL O 0.079 0.779 0.621\n 1791SOL H 0.059 0.773 0.625\n 1791SOL H 0.071 0.780 0.613\n 1792SOL O 0.883 0.283 0.493\n 1792SOL H 0.885 0.304 0.489\n 1792SOL H 0.906 0.273 0.492\n 1793SOL O 0.909 0.160 0.667\n 1793SOL H 0.921 0.141 0.669\n 1793SOL H 0.902 0.162 0.659\n 1794SOL O 0.333 0.883 0.516\n 1794SOL H 0.324 0.864 0.512\n 1794SOL H 0.313 0.893 0.519\n 1795SOL O 0.523 0.133 0.650\n 1795SOL H 0.509 0.117 0.647\n 1795SOL H 0.509 0.151 0.652\n 1796SOL O 0.030 0.760 0.399\n 1796SOL H 0.021 0.781 0.398\n 1796SOL H 0.052 0.767 0.401\n 1797SOL O 0.129 0.925 0.582\n 1797SOL H 0.147 0.911 0.580\n 1797SOL H 0.139 0.946 0.581\n 1798SOL O 0.004 0.693 0.390\n 1798SOL H -0.005 0.673 0.393\n 1798SOL H 0.022 0.695 0.395\n 1799SOL O 0.748 0.078 0.346\n 1799SOL H 0.762 0.084 0.339\n 1799SOL H 0.725 0.080 0.345\n 1800SOL O 0.448 0.855 0.516\n 1800SOL H 0.440 0.872 0.511\n 1800SOL H 0.472 0.860 0.518\n 1801SOL O 0.377 0.202 0.622\n 1801SOL H 0.391 0.191 0.617\n 1801SOL H 0.357 0.190 0.622\n 1802SOL O 0.025 0.309 0.537\n 1802SOL H 0.046 0.307 0.541\n 1802SOL H 0.033 0.314 0.530\n 1803SOL O 0.280 0.019 0.421\n 1803SOL H 0.256 0.014 0.420\n 1803SOL H 0.281 0.040 0.424\n 1804SOL O 0.062 0.583 0.415\n 1804SOL H 0.063 0.579 0.407\n 1804SOL H 0.051 0.603 0.415\n 1805SOL O 0.172 0.586 0.510\n 1805SOL H 0.191 0.573 0.509\n 1805SOL H 0.163 0.589 0.503\n 1806SOL O 0.324 0.446 0.457\n 1806SOL H 0.322 0.460 0.463\n 1806SOL H 0.309 0.427 0.456\n 1807SOL O 0.222 0.956 0.571\n 1807SOL H 0.219 0.933 0.570\n 1807SOL H 0.225 0.954 0.579\n 1808SOL O 0.890 0.865 0.530\n 1808SOL H 0.908 0.854 0.526\n 1808SOL H 0.885 0.885 0.526\n 1809SOL O 0.824 0.852 0.592\n 1809SOL H 0.825 0.843 0.599\n 1809SOL H 0.824 0.877 0.593\n 1810SOL O 0.070 0.310 0.393\n 1810SOL H 0.061 0.332 0.395\n 1810SOL H 0.095 0.314 0.392\n 1811SOL O 1.005 0.345 0.375\n 1811SOL H 1.015 0.357 0.380\n 1811SOL H 0.980 0.346 0.376\n 1812SOL O 0.665 0.277 0.343\n 1812SOL H 0.666 0.293 0.349\n 1812SOL H 0.687 0.272 0.341\n 1813SOL O 0.061 0.260 0.462\n 1813SOL H 0.053 0.239 0.465\n 1813SOL H 0.077 0.263 0.469\n 1814SOL O 0.138 0.928 0.338\n 1814SOL H 0.128 0.933 0.345\n 1814SOL H 0.138 0.947 0.334\n 1815SOL O 0.934 0.021 0.434\n 1815SOL H 0.922 0.043 0.435\n 1815SOL H 0.932 0.013 0.441\n 1816SOL O 0.364 0.008 0.613\n 1816SOL H 0.363 0.013 0.621\n 1816SOL H 0.356 -0.015 0.613\n 1817SOL O 0.229 0.903 0.367\n 1817SOL H 0.217 0.901 0.373\n 1817SOL H 0.243 0.921 0.368\n 1818SOL O 0.033 0.520 0.448\n 1818SOL H 0.024 0.514 0.441\n 1818SOL H 0.046 0.540 0.447\n 1819SOL O 0.270 0.311 0.395\n 1819SOL H 0.267 0.334 0.395\n 1819SOL H 0.292 0.305 0.399\n 1820SOL O 0.893 0.425 0.430\n 1820SOL H 0.882 0.445 0.427\n 1820SOL H 0.879 0.417 0.437\n 1821SOL O 0.233 0.483 0.459\n 1821SOL H 0.225 0.496 0.452\n 1821SOL H 0.214 0.484 0.463\n 1822SOL O 0.973 0.790 0.529\n 1822SOL H 0.973 0.779 0.523\n 1822SOL H 0.966 0.775 0.535\n 1823SOL O 0.534 0.362 0.636\n 1823SOL H 0.551 0.364 0.630\n 1823SOL H 0.534 0.342 0.640\n 1824SOL O 0.367 0.861 0.596\n 1824SOL H 0.377 0.875 0.591\n 1824SOL H 0.374 0.869 0.603\n 1825SOL O 0.459 0.444 0.475\n 1825SOL H 0.481 0.435 0.475\n 1825SOL H 0.454 0.456 0.482\n 1826SOL O 0.631 0.812 0.397\n 1826SOL H 0.648 0.821 0.402\n 1826SOL H 0.609 0.820 0.399\n 1827SOL O 0.690 0.879 0.500\n 1827SOL H 0.696 0.861 0.505\n 1827SOL H 0.665 0.878 0.500\n 1828SOL O 0.339 0.935 0.605\n 1828SOL H 0.356 0.934 0.598\n 1828SOL H 0.336 0.914 0.608\n 1829SOL O 0.788 0.775 0.644\n 1829SOL H 0.796 0.759 0.648\n 1829SOL H 0.779 0.763 0.637\n 1830SOL O 0.956 0.396 0.540\n 1830SOL H 0.946 0.406 0.547\n 1830SOL H 0.964 0.373 0.541\n 1831SOL O 0.458 0.230 0.525\n 1831SOL H 0.461 0.207 0.526\n 1831SOL H 0.468 0.240 0.531\n 1832SOL O 0.170 0.247 0.632\n 1832SOL H 0.158 0.239 0.626\n 1832SOL H 0.159 0.266 0.635\n 1833SOL O 0.719 0.908 0.536\n 1833SOL H 0.716 0.903 0.529\n 1833SOL H 0.697 0.912 0.539\n 1834SOL O 0.639 0.035 0.461\n 1834SOL H 0.626 0.055 0.459\n 1834SOL H 0.625 0.017 0.461\n 1835SOL O 0.916 0.363 0.569\n 1835SOL H 0.903 0.348 0.565\n 1835SOL H 0.903 0.371 0.575\n 1836SOL O 0.561 0.915 0.581\n 1836SOL H 0.540 0.920 0.584\n 1836SOL H 0.564 0.893 0.582\n 1837SOL O 0.084 0.255 0.431\n 1837SOL H 0.104 0.256 0.436\n 1837SOL H 0.074 0.234 0.432\n 1838SOL O 0.940 0.891 0.384\n 1838SOL H 0.933 0.912 0.386\n 1838SOL H 0.937 0.892 0.376\n 1839SOL O 0.278 0.884 0.340\n 1839SOL H 0.282 0.906 0.337\n 1839SOL H 0.289 0.882 0.347\n 1840SOL O 0.028 0.465 0.483\n 1840SOL H 0.026 0.457 0.491\n 1840SOL H 0.007 0.477 0.484\n 1841SOL O 0.820 0.453 0.332\n 1841SOL H 0.797 0.453 0.329\n 1841SOL H 0.815 0.453 0.340\n 1842SOL O 0.051 0.934 0.664\n 1842SOL H 0.059 0.929 0.656\n 1842SOL H 0.028 0.937 0.662\n 1843SOL O 0.831 0.384 0.398\n 1843SOL H 0.818 0.402 0.401\n 1843SOL H 0.816 0.369 0.393\n 1844SOL O 0.562 0.435 0.475\n 1844SOL H 0.548 0.416 0.475\n 1844SOL H 0.548 0.452 0.477\n 1845SOL O 0.520 0.513 0.597\n 1845SOL H 0.521 0.522 0.605\n 1845SOL H 0.520 0.489 0.599\n 1846SOL O 1.004 0.058 0.426\n 1846SOL H 1.006 0.064 0.434\n 1846SOL H 0.981 0.065 0.423\n 1847SOL O 0.705 0.930 0.422\n 1847SOL H 0.713 0.916 0.427\n 1847SOL H 0.721 0.943 0.418\n 1848SOL O 0.742 0.475 0.383\n 1848SOL H 0.740 0.452 0.382\n 1848SOL H 0.724 0.477 0.388\n 1849SOL O 0.930 0.974 0.629\n 1849SOL H 0.948 0.987 0.632\n 1849SOL H 0.941 0.952 0.628\n 1850SOL O 0.203 0.308 0.443\n 1850SOL H 0.200 0.331 0.444\n 1850SOL H 0.222 0.305 0.439\n 1851SOL O 0.868 0.515 0.338\n 1851SOL H 0.875 0.513 0.346\n 1851SOL H 0.851 0.498 0.337\n 1852SOL O 0.940 0.434 0.502\n 1852SOL H 0.917 0.438 0.499\n 1852SOL H 0.938 0.410 0.503\n 1853SOL O 0.871 0.801 0.441\n 1853SOL H 0.851 0.788 0.443\n 1853SOL H 0.863 0.824 0.441\n 1854SOL O 0.975 0.565 0.655\n 1854SOL H 0.980 0.581 0.650\n 1854SOL H 0.991 0.547 0.655\n 1855SOL O 0.251 0.077 0.389\n 1855SOL H 0.263 0.098 0.387\n 1855SOL H 0.252 0.066 0.382\n 1856SOL O 0.404 0.966 0.662\n 1856SOL H 0.388 0.955 0.658\n 1856SOL H 0.400 0.969 0.670\n 1857SOL O 0.377 0.385 0.503\n 1857SOL H 0.354 0.382 0.501\n 1857SOL H 0.381 0.379 0.511\n 1858SOL O 0.169 0.045 0.545\n 1858SOL H 0.190 0.055 0.544\n 1858SOL H 0.153 0.055 0.540\n 1859SOL O 0.323 0.999 0.455\n 1859SOL H 0.301 0.993 0.453\n 1859SOL H 0.336 0.981 0.452\n 1860SOL O 0.453 0.943 0.634\n 1860SOL H 0.462 0.965 0.635\n 1860SOL H 0.444 0.934 0.642\n 1861SOL O 0.562 0.941 0.639\n 1861SOL H 0.576 0.921 0.638\n 1861SOL H 0.542 0.933 0.642\n 1862SOL O 0.397 0.789 0.593\n 1862SOL H 0.409 0.775 0.598\n 1862SOL H 0.387 0.805 0.598\n 1863SOL O 0.239 0.988 0.334\n 1863SOL H 0.249 1.001 0.340\n 1863SOL H 0.230 0.970 0.339\n 1864SOL O 0.232 0.399 0.377\n 1864SOL H 0.215 0.410 0.381\n 1864SOL H 0.230 0.377 0.379\n 1865SOL O 0.621 0.167 0.635\n 1865SOL H 0.625 0.167 0.642\n 1865SOL H 0.633 0.148 0.633\n 1866SOL O 0.854 0.708 0.355\n 1866SOL H 0.873 0.693 0.356\n 1866SOL H 0.863 0.730 0.353\n 1867SOL O 0.577 0.604 0.424\n 1867SOL H 0.599 0.597 0.427\n 1867SOL H 0.576 0.603 0.416\n 1868SOL O 0.480 0.691 0.398\n 1868SOL H 0.485 0.713 0.399\n 1868SOL H 0.456 0.690 0.397\n 1869SOL O 0.324 0.303 0.619\n 1869SOL H 0.320 0.299 0.627\n 1869SOL H 0.324 0.326 0.618\n 1870SOL O 0.277 0.476 0.395\n 1870SOL H 0.284 0.466 0.388\n 1870SOL H 0.265 0.459 0.399\n 1871SOL O 0.418 0.934 0.615\n 1871SOL H 0.432 0.940 0.621\n 1871SOL H 0.416 0.910 0.617\n 1872SOL O 0.149 0.771 0.606\n 1872SOL H 0.153 0.756 0.600\n 1872SOL H 0.136 0.789 0.603\n 1873SOL O 0.127 0.035 0.628\n 1873SOL H 0.147 0.047 0.627\n 1873SOL H 0.118 0.041 0.635\n 1874SOL O 0.269 0.080 0.491\n 1874SOL H 0.291 0.084 0.488\n 1874SOL H 0.273 0.066 0.498\n 1875SOL O 0.969 0.329 0.548\n 1875SOL H 0.990 0.321 0.544\n 1875SOL H 0.956 0.313 0.552\n 1876SOL O 0.550 0.510 0.423\n 1876SOL H 0.558 0.488 0.421\n 1876SOL H 0.569 0.522 0.426\n 1877SOL O 0.008 0.319 0.512\n 1877SOL H 0.021 0.299 0.509\n 1877SOL H 0.025 0.335 0.513\n 1878SOL O 0.205 0.131 0.345\n 1878SOL H 0.226 0.133 0.342\n 1878SOL H 0.204 0.146 0.351\n 1879SOL O 0.893 0.486 0.450\n 1879SOL H 0.906 0.477 0.456\n 1879SOL H 0.901 0.473 0.444\n 1880SOL O 0.856 0.189 0.596\n 1880SOL H 0.851 0.209 0.592\n 1880SOL H 0.873 0.198 0.601\n 1881SOL O 0.969 0.689 0.602\n 1881SOL H 0.988 0.704 0.604\n 1881SOL H 0.971 0.684 0.594\n 1882SOL O 0.815 0.761 0.445\n 1882SOL H 0.792 0.768 0.446\n 1882SOL H 0.816 0.741 0.441\n 1883SOL O 0.948 0.325 0.523\n 1883SOL H 0.967 0.315 0.520\n 1883SOL H 0.950 0.324 0.531\n 1884SOL O 0.456 0.218 0.559\n 1884SOL H 0.461 0.234 0.552\n 1884SOL H 0.443 0.229 0.564\n 1885SOL O 0.430 0.822 0.462\n 1885SOL H 0.449 0.837 0.463\n 1885SOL H 0.415 0.832 0.467\n 1886SOL O 0.171 0.667 0.524\n 1886SOL H 0.163 0.646 0.523\n 1886SOL H 0.185 0.665 0.531\n 1887SOL O 0.779 0.590 0.506\n 1887SOL H 0.782 0.572 0.500\n 1887SOL H 0.794 0.609 0.504\n 1888SOL O 0.676 0.897 0.648\n 1888SOL H 0.656 0.894 0.643\n 1888SOL H 0.688 0.916 0.644\n 1889SOL O 0.574 0.019 0.407\n 1889SOL H 0.563 -0.000 0.405\n 1889SOL H 0.564 0.025 0.414\n 1890SOL O 0.390 0.467 0.394\n 1890SOL H 0.389 0.488 0.399\n 1890SOL H 0.378 0.450 0.398\n 1891SOL O 0.520 0.404 0.566\n 1891SOL H 0.511 0.423 0.569\n 1891SOL H 0.537 0.395 0.571\n 1892SOL O 0.763 0.030 0.526\n 1892SOL H 0.762 0.013 0.521\n 1892SOL H 0.786 0.039 0.525\n 1893SOL O 0.135 0.734 0.662\n 1893SOL H 0.118 0.739 0.656\n 1893SOL H 0.126 0.734 0.669\n 1894SOL O 0.316 0.053 0.603\n 1894SOL H 0.298 0.057 0.609\n 1894SOL H 0.332 0.043 0.607\n 1895SOL O 0.799 0.051 0.380\n 1895SOL H 0.799 0.037 0.387\n 1895SOL H 0.779 0.065 0.381\n 1896SOL O 0.985 0.624 0.611\n 1896SOL H 1.007 0.621 0.614\n 1896SOL H 0.981 0.647 0.610\n 1897SOL O 0.286 0.353 0.594\n 1897SOL H 0.290 0.332 0.591\n 1897SOL H 0.296 0.369 0.589\n 1898SOL O 0.278 0.160 0.578\n 1898SOL H 0.298 0.155 0.574\n 1898SOL H 0.266 0.175 0.573\n 1899SOL O 0.229 0.547 0.363\n 1899SOL H 0.227 0.539 0.355\n 1899SOL H 0.252 0.544 0.365\n 1900SOL O 0.089 0.550 0.483\n 1900SOL H 0.111 0.559 0.484\n 1900SOL H 0.092 0.526 0.484\n 1901SOL O 0.212 0.041 0.442\n 1901SOL H 0.205 0.065 0.440\n 1901SOL H 0.208 0.027 0.435\n 1902SOL O 0.884 0.240 0.525\n 1902SOL H 0.868 0.233 0.530\n 1902SOL H 0.876 0.261 0.522\n 1903SOL O 0.742 0.143 0.441\n 1903SOL H 0.762 0.148 0.437\n 1903SOL H 0.747 0.150 0.448\n 1904SOL O 0.439 0.737 0.600\n 1904SOL H 0.439 0.724 0.593\n 1904SOL H 0.447 0.724 0.606\n 1905SOL O 0.293 0.672 0.495\n 1905SOL H 0.300 0.671 0.503\n 1905SOL H 0.308 0.688 0.492\n 1906SOL O 0.219 0.652 0.336\n 1906SOL H 0.198 0.663 0.334\n 1906SOL H 0.233 0.671 0.338\n 1907SOL O 0.228 0.487 0.534\n 1907SOL H 0.218 0.473 0.540\n 1907SOL H 0.233 0.508 0.537\n 1908SOL O 0.103 0.756 0.472\n 1908SOL H 0.086 0.764 0.478\n 1908SOL H 0.092 0.757 0.465\n 1909SOL O 0.619 0.837 0.624\n 1909SOL H 0.634 0.820 0.627\n 1909SOL H 0.608 0.830 0.618\n 1910SOL O 0.926 0.615 0.630\n 1910SOL H 0.910 0.612 0.636\n 1910SOL H 0.917 0.601 0.625\n 1911SOL O 0.138 0.285 0.456\n 1911SOL H 0.156 0.295 0.454\n 1911SOL H 0.119 0.298 0.455\n 1912SOL O 0.317 0.501 0.412\n 1912SOL H 0.304 0.487 0.408\n 1912SOL H 0.302 0.509 0.417\n 1913SOL O 0.133 0.238 0.384\n 1913SOL H 0.110 0.233 0.387\n 1913SOL H 0.142 0.215 0.386\n 1914SOL O 0.573 0.326 0.429\n 1914SOL H 0.572 0.341 0.435\n 1914SOL H 0.575 0.305 0.432\n 1915SOL O 0.422 0.448 0.498\n 1915SOL H 0.415 0.472 0.499\n 1915SOL H 0.406 0.436 0.502\n 1916SOL O 0.483 0.192 0.643\n 1916SOL H 0.480 0.180 0.636\n 1916SOL H 0.466 0.209 0.644\n 1917SOL O 0.747 0.790 0.376\n 1917SOL H 0.758 0.779 0.370\n 1917SOL H 0.763 0.807 0.378\n 1918SOL O 0.331 0.219 0.497\n 1918SOL H 0.333 0.221 0.489\n 1918SOL H 0.347 0.205 0.500\n 1919SOL O 0.111 0.325 0.372\n 1919SOL H 0.120 0.304 0.370\n 1919SOL H 0.090 0.324 0.375\n 1920SOL O 0.370 0.108 0.620\n 1920SOL H 0.384 0.097 0.614\n 1920SOL H 0.384 0.119 0.625\n 1921SOL O 0.068 0.349 0.512\n 1921SOL H 0.084 0.359 0.517\n 1921SOL H 0.077 0.358 0.506\n 1922SOL O 0.185 0.448 0.496\n 1922SOL H 0.182 0.437 0.503\n 1922SOL H 0.204 0.461 0.498\n 1923SOL O 0.853 0.249 0.659\n 1923SOL H 0.837 0.245 0.664\n 1923SOL H 0.850 0.232 0.654\n 1924SOL O 0.540 0.225 0.361\n 1924SOL H 0.531 0.232 0.368\n 1924SOL H 0.563 0.232 0.362\n 1925SOL O 0.284 0.735 0.462\n 1925SOL H 0.299 0.733 0.468\n 1925SOL H 0.292 0.718 0.457\n 1926SOL O 0.898 0.291 0.376\n 1926SOL H 0.888 0.307 0.381\n 1926SOL H 0.886 0.270 0.377\n 1927SOL O 0.241 0.321 0.466\n 1927SOL H 0.233 0.316 0.458\n 1927SOL H 0.258 0.336 0.464\n 1928SOL O 0.518 0.225 0.569\n 1928SOL H 0.495 0.227 0.566\n 1928SOL H 0.524 0.243 0.574\n 1929SOL O 0.665 0.225 0.481\n 1929SOL H 0.670 0.202 0.482\n 1929SOL H 0.644 0.232 0.484\n 1930SOL O 0.647 0.937 0.509\n 1930SOL H 0.644 0.956 0.514\n 1930SOL H 0.666 0.943 0.505\n 1931SOL O 0.394 0.962 0.352\n 1931SOL H 0.400 0.940 0.354\n 1931SOL H 0.407 0.976 0.356\n 1932SOL O 0.631 0.497 0.639\n 1932SOL H 0.637 0.517 0.643\n 1932SOL H 0.653 0.488 0.637\n 1933SOL O 0.311 0.532 0.656\n 1933SOL H 0.333 0.524 0.654\n 1933SOL H 0.312 0.526 0.664\n 1934SOL O 0.297 0.269 0.565\n 1934SOL H 0.314 0.252 0.566\n 1934SOL H 0.310 0.289 0.563\n 1935SOL O 0.803 0.382 0.664\n 1935SOL H 0.820 0.398 0.662\n 1935SOL H 0.786 0.387 0.659\n 1936SOL O 0.669 0.493 0.599\n 1936SOL H 0.646 0.492 0.598\n 1936SOL H 0.676 0.471 0.596\n 1937SOL O 0.665 0.528 0.429\n 1937SOL H 0.674 0.523 0.436\n 1937SOL H 0.662 0.552 0.429\n 1938SOL O 0.269 0.781 0.366\n 1938SOL H 0.284 0.781 0.360\n 1938SOL H 0.251 0.766 0.363\n 1939SOL O 0.912 0.453 0.582\n 1939SOL H 0.916 0.476 0.582\n 1939SOL H 0.930 0.443 0.577\n 1940SOL O -0.001 0.947 0.432\n 1940SOL H -0.005 0.955 0.425\n 1940SOL H 0.007 0.926 0.431\n 1941SOL O 0.860 0.549 0.538\n 1941SOL H 0.836 0.552 0.538\n 1941SOL H 0.864 0.545 0.546\n 1942SOL O 0.945 0.344 0.399\n 1942SOL H 0.952 0.323 0.397\n 1942SOL H 0.931 0.343 0.406\n 1943SOL O 0.009 0.192 0.420\n 1943SOL H 0.005 0.214 0.423\n 1943SOL H 0.028 0.184 0.423\n 1944SOL O 0.457 0.128 0.429\n 1944SOL H 0.444 0.116 0.424\n 1944SOL H 0.477 0.118 0.428\n 1945SOL O 0.674 0.946 0.377\n 1945SOL H 0.664 0.942 0.370\n 1945SOL H 0.662 0.963 0.381\n 1946SOL O 0.895 0.657 0.398\n 1946SOL H 0.893 0.681 0.396\n 1946SOL H 0.915 0.650 0.394\n 1947SOL O 0.050 0.126 0.353\n 1947SOL H 0.053 0.119 0.346\n 1947SOL H 0.038 0.147 0.352\n 1948SOL O 0.667 0.750 0.591\n 1948SOL H 0.648 0.736 0.591\n 1948SOL H 0.685 0.733 0.591\n 1949SOL O 0.084 0.314 0.585\n 1949SOL H 0.062 0.305 0.585\n 1949SOL H 0.099 0.297 0.583\n 1950SOL O 0.808 0.214 0.338\n 1950SOL H 0.813 0.216 0.346\n 1950SOL H 0.824 0.197 0.335\n 1951SOL O 0.224 0.782 0.586\n 1951SOL H 0.245 0.772 0.588\n 1951SOL H 0.219 0.800 0.591\n 1952SOL O 0.944 0.757 0.493\n 1952SOL H 0.940 0.734 0.493\n 1952SOL H 0.933 0.764 0.499\n 1953SOL O 0.907 0.783 0.402\n 1953SOL H 0.910 0.773 0.409\n 1953SOL H 0.894 0.801 0.402\n 1954SOL O 0.512 0.198 0.381\n 1954SOL H 0.535 0.191 0.381\n 1954SOL H 0.502 0.183 0.376\n 1955SOL O 0.154 0.918 0.458\n 1955SOL H 0.171 0.916 0.452\n 1955SOL H 0.144 0.896 0.459\n 1956SOL O 0.804 0.402 0.433\n 1956SOL H 0.783 0.396 0.436\n 1956SOL H 0.812 0.381 0.431\n 1957SOL O 0.199 0.116 0.549\n 1957SOL H 0.214 0.123 0.543\n 1957SOL H 0.189 0.137 0.552\n 1958SOL O 0.714 0.710 0.437\n 1958SOL H 0.709 0.727 0.443\n 1958SOL H 0.710 0.721 0.430\n 1959SOL O 0.735 0.190 0.615\n 1959SOL H 0.756 0.179 0.614\n 1959SOL H 0.720 0.173 0.617\n 1960SOL O 0.941 0.751 0.465\n 1960SOL H 0.963 0.756 0.468\n 1960SOL H 0.948 0.737 0.459\n 1961SOL O 0.558 0.860 0.503\n 1961SOL H 0.544 0.875 0.507\n 1961SOL H 0.545 0.840 0.500\n 1962SOL O 0.061 0.202 0.364\n 1962SOL H 0.048 0.221 0.366\n 1962SOL H 0.076 0.208 0.358\n 1963SOL O 0.059 0.611 0.538\n 1963SOL H 0.071 0.632 0.537\n 1963SOL H 0.073 0.604 0.544\n 1964SOL O 0.665 0.238 0.453\n 1964SOL H 0.669 0.218 0.458\n 1964SOL H 0.681 0.236 0.448\n 1965SOL O 0.134 0.704 0.637\n 1965SOL H 0.139 0.727 0.636\n 1965SOL H 0.112 0.705 0.641\n 1966SOL O 0.715 0.563 0.403\n 1966SOL H 0.738 0.566 0.399\n 1966SOL H 0.707 0.544 0.400\n 1967SOL O 0.116 0.181 0.649\n 1967SOL H 0.124 0.195 0.655\n 1967SOL H 0.096 0.174 0.652\n 1968SOL O 0.321 0.330 0.566\n 1968SOL H 0.310 0.345 0.561\n 1968SOL H 0.344 0.330 0.564\n 1969SOL O 0.375 0.050 0.634\n 1969SOL H 0.365 0.047 0.641\n 1969SOL H 0.368 0.072 0.631\n 1970SOL O 0.086 0.132 0.419\n 1970SOL H 0.099 0.111 0.418\n 1970SOL H 0.093 0.141 0.426\n 1971SOL O 0.369 0.828 0.335\n 1971SOL H 0.353 0.813 0.332\n 1971SOL H 0.384 0.815 0.340\n 1972SOL O 0.904 0.210 0.611\n 1972SOL H 0.899 0.195 0.617\n 1972SOL H 0.929 0.210 0.610\n 1973SOL O 0.701 0.987 0.535\n 1973SOL H 0.701 1.009 0.538\n 1973SOL H 0.698 0.973 0.541\n 1974SOL O 0.063 0.830 0.506\n 1974SOL H 0.081 0.846 0.505\n 1974SOL H 0.046 0.835 0.510\n 1975SOL O 0.806 0.716 0.655\n 1975SOL H 0.806 0.702 0.648\n 1975SOL H 0.828 0.714 0.657\n 1976SOL O 0.525 0.111 0.425\n 1976SOL H 0.533 0.130 0.430\n 1976SOL H 0.535 0.113 0.418\n 1977SOL O 0.580 0.315 0.497\n 1977SOL H 0.560 0.323 0.500\n 1977SOL H 0.589 0.333 0.492\n 1978SOL O 0.688 0.110 0.387\n 1978SOL H 0.668 0.118 0.384\n 1978SOL H 0.702 0.127 0.391\n 1979SOL O 0.528 0.250 0.623\n 1979SOL H 0.514 0.267 0.626\n 1979SOL H 0.543 0.243 0.628\n 1980SOL O 0.354 0.300 0.351\n 1980SOL H 0.342 0.318 0.355\n 1980SOL H 0.354 0.307 0.344\n 1981SOL O 0.951 0.636 0.529\n 1981SOL H 0.931 0.642 0.532\n 1981SOL H 0.967 0.645 0.534\n 1982SOL O 0.164 0.382 0.558\n 1982SOL H 0.158 0.364 0.554\n 1982SOL H 0.184 0.378 0.562\n 1983SOL O 0.122 0.068 0.394\n 1983SOL H 0.118 0.049 0.390\n 1983SOL H 0.112 0.086 0.390\n 1984SOL O 0.306 0.540 0.499\n 1984SOL H 0.326 0.542 0.495\n 1984SOL H 0.288 0.529 0.496\n 1985SOL O 0.858 0.194 0.409\n 1985SOL H 0.850 0.209 0.415\n 1985SOL H 0.849 0.206 0.403\n 1986SOL O 0.416 0.075 0.537\n 1986SOL H 0.414 0.074 0.530\n 1986SOL H 0.422 0.053 0.540\n 1987SOL O 0.380 0.476 0.373\n 1987SOL H 0.377 0.464 0.380\n 1987SOL H 0.403 0.481 0.375\n 1988SOL O 0.070 0.632 0.464\n 1988SOL H 0.091 0.634 0.460\n 1988SOL H 0.079 0.635 0.472\n 1989SOL O 0.802 0.248 0.599\n 1989SOL H 0.807 0.259 0.592\n 1989SOL H 0.779 0.251 0.600\n 1990SOL O 0.584 0.283 0.647\n 1990SOL H 0.572 0.262 0.646\n 1990SOL H 0.569 0.298 0.650\n 1991SOL O 0.794 0.710 0.345\n 1991SOL H 0.813 0.706 0.349\n 1991SOL H 0.801 0.714 0.337\n 1992SOL O 0.067 0.462 0.667\n 1992SOL H 0.069 0.475 0.673\n 1992SOL H 0.078 0.474 0.660\n 1993SOL O 0.115 0.480 0.592\n 1993SOL H 0.096 0.465 0.591\n 1993SOL H 0.106 0.496 0.597\n 1994SOL O 0.862 0.114 0.640\n 1994SOL H 0.879 0.097 0.641\n 1994SOL H 0.845 0.102 0.642\n 1995SOL O 0.280 0.717 0.572\n 1995SOL H 0.304 0.717 0.572\n 1995SOL H 0.273 0.720 0.579\n 1996SOL O 0.056 0.590 0.374\n 1996SOL H 0.041 0.606 0.370\n 1996SOL H 0.075 0.602 0.376\n 1997SOL O 0.744 0.463 0.560\n 1997SOL H 0.752 0.441 0.558\n 1997SOL H 0.756 0.469 0.566\n 1998SOL O 0.947 0.417 0.565\n 1998SOL H 0.938 0.393 0.565\n 1998SOL H 0.972 0.416 0.566\n 1999SOL O 0.314 0.371 0.494\n 1999SOL H 0.300 0.350 0.494\n 1999SOL H 0.298 0.389 0.494\n 2000SOL O 0.952 0.749 0.550\n 2000SOL H 0.952 0.771 0.553\n 2000SOL H 0.929 0.748 0.548\n 2001SOL O 0.734 0.987 0.566\n 2001SOL H 0.740 0.975 0.572\n 2001SOL H 0.754 0.985 0.562\n 2002SOL O 0.870 0.800 0.665\n 2002SOL H 0.853 0.813 0.662\n 2002SOL H 0.891 0.811 0.664\n 2003SOL O 0.122 0.259 0.574\n 2003SOL H 0.139 0.258 0.568\n 2003SOL H 0.128 0.240 0.580\n 2004SOL O 0.197 0.069 0.512\n 2004SOL H 0.194 0.048 0.508\n 2004SOL H 0.199 0.083 0.505\n 2005SOL O 0.422 0.061 0.516\n 2005SOL H 0.415 0.042 0.513\n 2005SOL H 0.445 0.056 0.518\n 2006SOL O 0.145 0.055 0.584\n 2006SOL H 0.142 0.063 0.577\n 2006SOL H 0.122 0.050 0.586\n 2007SOL O 0.677 0.444 0.554\n 2007SOL H 0.666 0.459 0.549\n 2007SOL H 0.699 0.452 0.554\n 2008SOL O 0.971 0.418 0.448\n 2008SOL H 0.992 0.426 0.451\n 2008SOL H 0.968 0.425 0.440\n 2009SOL O 0.308 0.735 0.542\n 2009SOL H 0.332 0.743 0.541\n 2009SOL H 0.307 0.713 0.539\n 2010SOL O 0.102 0.569 0.356\n 2010SOL H 0.095 0.576 0.349\n 2010SOL H 0.087 0.576 0.361\n 2011SOL O 0.805 0.926 0.424\n 2011SOL H 0.826 0.933 0.421\n 2011SOL H 0.798 0.948 0.427\n 2012SOL O 0.975 0.244 0.427\n 2012SOL H 0.981 0.264 0.423\n 2012SOL H 0.960 0.232 0.423\n 2013SOL O 0.081 0.651 0.437\n 2013SOL H 0.084 0.659 0.430\n 2013SOL H 0.059 0.657 0.439\n 2014SOL O 0.924 0.859 0.336\n 2014SOL H 0.905 0.869 0.340\n 2014SOL H 0.935 0.842 0.341\n 2015SOL O 0.804 0.025 0.486\n 2015SOL H 0.794 0.005 0.488\n 2015SOL H 0.812 0.036 0.492\n 2016SOL O 0.521 0.458 0.400\n 2016SOL H 0.527 0.436 0.397\n 2016SOL H 0.510 0.468 0.394\n 2017SOL O 0.832 0.534 0.638\n 2017SOL H 0.843 0.553 0.641\n 2017SOL H 0.841 0.515 0.642\n 2018SOL O 0.637 0.429 0.403\n 2018SOL H 0.643 0.411 0.397\n 2018SOL H 0.658 0.432 0.407\n 2019SOL O 0.990 0.869 0.557\n 2019SOL H 0.984 0.879 0.550\n 2019SOL H 1.000 0.888 0.561\n 2020SOL O 0.859 0.408 0.449\n 2020SOL H 0.838 0.415 0.447\n 2020SOL H 0.863 0.384 0.449\n 2021SOL O 0.338 0.125 0.641\n 2021SOL H 0.344 0.117 0.648\n 2021SOL H 0.317 0.114 0.640\n 2022SOL O 0.317 0.276 0.539\n 2022SOL H 0.296 0.274 0.543\n 2022SOL H 0.324 0.256 0.536\n 2023SOL O 0.311 0.721 0.409\n 2023SOL H 0.292 0.721 0.404\n 2023SOL H 0.329 0.721 0.404\n 2024SOL O 0.599 0.945 0.379\n 2024SOL H 0.587 0.943 0.372\n 2024SOL H 0.608 0.924 0.381\n 2025SOL O 0.979 0.937 0.662\n 2025SOL H 0.960 0.951 0.663\n 2025SOL H 0.973 0.919 0.658\n 2026SOL O 0.840 0.021 0.350\n 2026SOL H 0.819 0.022 0.354\n 2026SOL H 0.849 0.042 0.350\n 2027SOL O 0.902 0.143 0.367\n 2027SOL H 0.909 0.132 0.374\n 2027SOL H 0.879 0.145 0.367\n 2028SOL O 0.854 0.461 0.555\n 2028SOL H 0.852 0.438 0.554\n 2028SOL H 0.868 0.469 0.548\n 2029SOL O 0.110 0.658 0.417\n 2029SOL H 0.097 0.638 0.415\n 2029SOL H 0.132 0.652 0.417\n 2030SOL O 0.347 0.372 0.539\n 2030SOL H 0.359 0.384 0.544\n 2030SOL H 0.363 0.367 0.533\n 2031SOL O 0.677 0.313 0.441\n 2031SOL H 0.690 0.292 0.440\n 2031SOL H 0.672 0.315 0.449\n 2032SOL O 0.960 0.728 0.375\n 2032SOL H 0.953 0.750 0.378\n 2032SOL H 0.980 0.723 0.379\n 2033SOL O 0.831 0.228 0.542\n 2033SOL H 0.848 0.221 0.547\n 2033SOL H 0.821 0.249 0.544\n 2034SOL O 0.830 0.119 0.536\n 2034SOL H 0.839 0.107 0.543\n 2034SOL H 0.820 0.099 0.533\n 2035SOL O 0.191 0.933 0.485\n 2035SOL H 0.183 0.910 0.484\n 2035SOL H 0.209 0.931 0.491\n 2036SOL O 0.907 0.284 0.554\n 2036SOL H 0.912 0.279 0.561\n 2036SOL H 0.890 0.302 0.554\n 2037SOL O 0.609 0.102 0.462\n 2037SOL H 0.623 0.112 0.457\n 2037SOL H 0.619 0.099 0.469\n 2038SOL O 0.848 0.695 0.542\n 2038SOL H 0.843 0.699 0.534\n 2038SOL H 0.827 0.691 0.545\n 2039SOL O 0.140 0.083 0.525\n 2039SOL H 0.158 0.081 0.520\n 2039SOL H 0.140 0.103 0.528\n 2040SOL O 0.055 0.561 0.576\n 2040SOL H 0.048 0.540 0.573\n 2040SOL H 0.054 0.576 0.569\n 2041SOL O 0.644 0.459 0.496\n 2041SOL H 0.623 0.470 0.496\n 2041SOL H 0.645 0.453 0.504\n 2042SOL O 0.734 0.161 0.552\n 2042SOL H 0.726 0.152 0.559\n 2042SOL H 0.754 0.174 0.553\n 2043SOL O 0.933 0.901 0.362\n 2043SOL H 0.935 0.924 0.361\n 2043SOL H 0.910 0.900 0.359\n 2044SOL O 0.826 0.054 0.526\n 2044SOL H 0.831 0.055 0.518\n 2044SOL H 0.841 0.043 0.531\n 2045SOL O 0.255 0.977 0.447\n 2045SOL H 0.243 0.971 0.454\n 2045SOL H 0.249 1.000 0.446\n 2046SOL O 0.208 0.665 0.446\n 2046SOL H 0.224 0.652 0.442\n 2046SOL H 0.219 0.670 0.453\n 2047SOL O 0.220 0.265 0.388\n 2047SOL H 0.238 0.277 0.391\n 2047SOL H 0.199 0.276 0.388\n 2048SOL O 0.275 0.262 0.482\n 2048SOL H 0.267 0.278 0.476\n 2048SOL H 0.291 0.248 0.478\n 2049SOL O 0.884 0.980 0.369\n 2049SOL H 0.873 1.002 0.370\n 2049SOL H 0.895 0.971 0.375\n 2050SOL O 0.801 0.953 0.567\n 2050SOL H 0.787 0.937 0.564\n 2050SOL H 0.818 0.960 0.562\n 2051SOL O 0.133 0.547 0.385\n 2051SOL H 0.112 0.547 0.389\n 2051SOL H 0.128 0.536 0.378\n 2052SOL O 0.995 0.281 0.658\n 2052SOL H 1.016 0.291 0.655\n 2052SOL H 0.978 0.291 0.654\n 2053SOL O 0.966 0.572 0.427\n 2053SOL H 0.947 0.569 0.431\n 2053SOL H 0.978 0.589 0.431\n 2054SOL O 0.869 0.591 0.645\n 2054SOL H 0.878 0.579 0.651\n 2054SOL H 0.852 0.603 0.649\n 2055SOL O 0.695 0.646 0.433\n 2055SOL H 0.716 0.639 0.429\n 2055SOL H 0.701 0.668 0.434\n 2056SOL O 0.135 0.775 0.633\n 2056SOL H 0.134 0.789 0.640\n 2056SOL H 0.119 0.777 0.627\n 2057SOL O 0.752 0.521 0.456\n 2057SOL H 0.770 0.536 0.455\n 2057SOL H 0.756 0.503 0.451\n 2058SOL O 0.929 0.477 0.407\n 2058SOL H 0.910 0.463 0.407\n 2058SOL H 0.933 0.485 0.400\n 2059SOL O 0.965 0.250 0.371\n 2059SOL H 0.963 0.229 0.367\n 2059SOL H 0.957 0.268 0.366\n 2060SOL O 0.457 0.938 0.584\n 2060SOL H 0.456 0.961 0.583\n 2060SOL H 0.470 0.927 0.577\n 2061SOL O 0.837 0.135 0.616\n 2061SOL H 0.857 0.130 0.612\n 2061SOL H 0.837 0.121 0.623\n 2062SOL O 0.715 0.215 0.537\n 2062SOL H 0.693 0.208 0.536\n 2062SOL H 0.719 0.200 0.543\n 2063SOL O 0.212 0.224 0.667\n 2063SOL H 0.215 0.208 0.661\n 2063SOL H 0.189 0.227 0.667\n 2064SOL O 0.747 0.832 0.350\n 2064SOL H 0.742 0.842 0.356\n 2064SOL H 0.764 0.844 0.346\n 2065SOL O 0.774 0.834 0.440\n 2065SOL H 0.775 0.824 0.447\n 2065SOL H 0.773 0.817 0.434\n 2066SOL O 0.592 0.934 0.540\n 2066SOL H 0.614 0.929 0.536\n 2066SOL H 0.587 0.957 0.537\n 2067SOL O 0.317 0.042 0.373\n 2067SOL H 0.324 0.019 0.372\n 2067SOL H 0.323 0.050 0.381\n 2068SOL O 0.761 0.711 0.503\n 2068SOL H 0.741 0.715 0.500\n 2068SOL H 0.757 0.688 0.504\n 2069SOL O 0.749 0.330 0.413\n 2069SOL H 0.749 0.345 0.419\n 2069SOL H 0.728 0.322 0.413\n 2070SOL O 0.412 0.340 0.383\n 2070SOL H 0.426 0.356 0.381\n 2070SOL H 0.418 0.336 0.391\n 2071SOL O 0.386 0.970 0.407\n 2071SOL H 0.372 0.975 0.413\n 2071SOL H 0.373 0.961 0.401\n 2072SOL O 0.697 0.732 0.657\n 2072SOL H 0.713 0.716 0.655\n 2072SOL H 0.709 0.752 0.657\n 2073SOL O 0.497 0.641 0.607\n 2073SOL H 0.503 0.665 0.606\n 2073SOL H 0.473 0.642 0.609\n 2074SOL O 0.581 0.452 0.577\n 2074SOL H 0.600 0.462 0.573\n 2074SOL H 0.560 0.459 0.574\n 2075SOL O 0.347 0.734 0.598\n 2075SOL H 0.335 0.736 0.604\n 2075SOL H 0.367 0.744 0.599\n 2076SOL O 0.507 0.725 0.629\n 2076SOL H 0.514 0.746 0.633\n 2076SOL H 0.523 0.719 0.624\n 2077SOL O 0.269 0.201 0.458\n 2077SOL H 0.279 0.201 0.465\n 2077SOL H 0.247 0.203 0.460\n 2078SOL O 0.777 0.882 0.494\n 2078SOL H 0.762 0.897 0.491\n 2078SOL H 0.771 0.859 0.493\n 2079SOL O 0.127 0.191 0.351\n 2079SOL H 0.146 0.195 0.356\n 2079SOL H 0.122 0.167 0.352\n 2080SOL O 0.117 0.840 0.426\n 2080SOL H 0.107 0.861 0.424\n 2080SOL H 0.116 0.827 0.420\n 2081SOL O 0.331 0.615 0.592\n 2081SOL H 0.316 0.631 0.595\n 2081SOL H 0.331 0.595 0.596\n 2082SOL O 0.216 0.711 0.465\n 2082SOL H 0.239 0.713 0.466\n 2082SOL H 0.207 0.704 0.472\n 2083SOL O 0.891 0.710 0.423\n 2083SOL H 0.907 0.701 0.417\n 2083SOL H 0.896 0.734 0.423\n 2084SOL O 0.792 0.490 0.399\n 2084SOL H 0.796 0.471 0.404\n 2084SOL H 0.781 0.483 0.393\n 2085SOL O 0.850 0.168 0.454\n 2085SOL H 0.852 0.159 0.447\n 2085SOL H 0.839 0.189 0.453\n 2086SOL O 0.506 0.050 0.592\n 2086SOL H 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0.251 0.615 0.460\n 2219SOL H 0.238 0.636 0.469\n 2220SOL O 0.576 0.722 0.655\n 2220SOL H 0.595 0.710 0.658\n 2220SOL H 0.566 0.705 0.649\n 2221SOL O 0.710 0.610 0.496\n 2221SOL H 0.724 0.601 0.490\n 2221SOL H 0.687 0.601 0.495\n 2222SOL O 0.973 0.051 0.541\n 2222SOL H 0.968 0.031 0.538\n 2222SOL H 0.973 0.066 0.535\n 2223SOL O 0.072 0.932 0.351\n 2223SOL H 0.064 0.929 0.344\n 2223SOL H 0.062 0.954 0.354\n 2224SOL O 0.761 0.505 0.362\n 2224SOL H 0.765 0.520 0.368\n 2224SOL H 0.738 0.499 0.364\n 2225SOL O 0.180 0.068 0.604\n 2225SOL H 0.174 0.065 0.596\n 2225SOL H 0.203 0.068 0.605';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol5.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell5(){var cell=ChemDoodle.readCIF(Fmol, $("Mol5x").value, $("Mol5y").value, $("Mol5z").value);Mol5.loadContent([cell.molecule], [cell.unitCell]);Mol5.repaint()}function setModel5(model){Mol5.specs.set3DRepresentation(model);Mol5.setupScene();Mol5.repaint()}function setProj5(yesPers){Mol5.specs.projectionPerspective_3D = yesPers;Mol5.setupScene();Mol5.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj5(true)">投影<input type="radio" name="group2" onclick="setProj5(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel5('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel5('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel5('Stick')">棍状<input type="radio" name="model" onclick="setModel5('Wireframe')">线框<input type="radio" name="model" onclick="setModel5('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.5</figurecaption></figure>
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol6=new ChemDoodle.TransformCanvas3D('Mol-6', 650,400);Mol6.specs.atoms_resolution_3D = 15;Mol6.specs.bonds_resolution_3D = 15;Mol6.specs.shapes_color = '#fff';Mol6.specs.projectionPerspective_3D = false;Mol6.specs.set3DRepresentation('Ball and Stick');Mol6.specs.crystals_unitCellLineWidth = 1.5;Mol6.handle = null;Mol6.timeout = 15;Mol6.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol6.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol6.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol6.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol6.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224_Zmin=0\n 6673\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 121.573\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.500 0.500 0.000\n 2SOL O 0.732 0.045 0.981\n 2SOL H 0.726 0.033 0.975\n 2SOL H 0.737 0.068 0.979\n 3SOL O 0.432 0.391 0.932\n 3SOL H 0.442 0.370 0.930\n 3SOL H 0.435 0.393 0.940\n 4SOL O 0.390 0.916 0.146\n 4SOL H 0.373 0.918 0.141\n 4SOL H 0.381 0.908 0.153\n 5SOL O 0.469 0.597 0.905\n 5SOL H 0.483 0.580 0.907\n 5SOL H 0.480 0.602 0.898\n 6SOL O 0.740 0.965 0.908\n 6SOL H 0.738 0.975 0.900\n 6SOL H 0.755 0.946 0.905\n 7SOL O 0.578 0.755 0.017\n 7SOL H 0.557 0.743 0.018\n 7SOL H 0.596 0.739 0.018\n 8SOL O 0.451 0.926 0.966\n 8SOL H 0.453 0.935 0.973\n 8SOL H 0.428 0.923 0.964\n 9SOL O 0.714 0.058 0.152\n 9SOL H 0.696 0.072 0.150\n 9SOL H 0.734 0.071 0.152\n 10SOL O 0.248 0.481 0.996\n 10SOL H 0.243 0.480 1.003\n 10SOL H 0.235 0.498 0.992\n 11SOL O 0.838 0.346 0.921\n 11SOL H 0.838 0.356 0.914\n 11SOL H 0.861 0.347 0.923\n 12SOL O 0.133 0.416 0.097\n 12SOL H 0.133 0.439 0.095\n 12SOL H 0.132 0.405 0.090\n 13SOL O 0.006 0.797 0.994\n 13SOL H 0.027 0.809 0.996\n 13SOL H -0.010 0.811 0.991\n 14SOL O 0.168 0.499 0.154\n 14SOL H 0.186 0.484 0.155\n 14SOL H 0.171 0.522 0.157\n 15SOL O 0.349 0.053 0.937\n 15SOL H 0.341 0.036 0.942\n 15SOL H 0.330 0.063 0.933\n 16SOL O 0.048 0.866 0.033\n 16SOL H 0.045 0.842 0.032\n 16SOL H 0.027 0.872 0.036\n 17SOL O 0.640 0.519 0.074\n 17SOL H 0.636 0.535 0.068\n 17SOL H 0.634 0.528 0.081\n 18SOL O 0.033 0.012 0.019\n 18SOL H 0.040 -0.006 0.023\n 18SOL H 0.053 0.026 0.020\n 19SOL O 0.581 0.824 0.021\n 19SOL H 0.578 0.801 0.019\n 19SOL H 0.572 0.836 0.015\n 20SOL O 0.724 0.285 0.042\n 20SOL H 0.710 0.286 0.035\n 20SOL H 0.725 0.263 0.043\n 21SOL O 0.243 0.432 0.138\n 21SOL H 0.254 0.412 0.137\n 21SOL H 0.253 0.448 0.134\n 22SOL O 0.765 0.799 0.958\n 22SOL H 0.782 0.803 0.963\n 22SOL H 0.751 0.782 0.962\n 23SOL O 0.150 0.591 0.987\n 23SOL H 0.140 0.611 0.988\n 23SOL H 0.158 0.591 0.980\n 24SOL O 0.514 0.944 0.924\n 24SOL H 0.520 0.923 0.922\n 24SOL H 0.494 0.951 0.920\n 25SOL O 0.172 0.711 0.899\n 25SOL H 0.167 0.688 0.897\n 25SOL H 0.192 0.718 0.895\n 26SOL O 0.990 0.618 0.137\n 26SOL H 0.968 0.620 0.133\n 26SOL H 0.999 0.596 0.136\n 27SOL O 0.706 0.678 0.961\n 27SOL H 0.725 0.663 0.959\n 27SOL H 0.689 0.673 0.956\n 28SOL O 0.323 0.386 0.109\n 28SOL H 0.331 0.407 0.108\n 28SOL H 0.304 0.383 0.104\n 29SOL O 0.480 0.981 0.870\n 29SOL H 0.467 0.979 0.876\n 29SOL H 0.483 0.959 0.867\n 30SOL O 0.164 0.311 0.062\n 30SOL H 0.167 0.317 0.070\n 30SOL H 0.186 0.303 0.060\n 31SOL O 0.582 0.324 0.964\n 31SOL H 0.574 0.339 0.958\n 31SOL H 0.586 0.302 0.962\n 32SOL O 0.611 0.107 0.887\n 32SOL H 0.592 0.123 0.887\n 32SOL H 0.613 0.103 0.895\n 33SOL O 0.088 0.484 0.983\n 33SOL H 0.100 0.475 0.977\n 33SOL H 0.064 0.477 0.983\n 34SOL O 0.722 0.578 0.944\n 34SOL H 0.702 0.590 0.947\n 34SOL H 0.725 0.557 0.949\n 35SOL O 0.757 0.449 0.154\n 35SOL H 0.765 0.450 0.147\n 35SOL H 0.738 0.436 0.153\n 36SOL O 0.678 0.095 0.975\n 36SOL H 0.677 0.074 0.980\n 36SOL H 0.687 0.092 0.968\n 37SOL O 0.524 0.629 0.934\n 37SOL H 0.537 0.643 0.940\n 37SOL H 0.541 0.618 0.930\n 38SOL O 0.278 0.621 0.876\n 38SOL H 0.296 0.635 0.877\n 38SOL H 0.271 0.622 0.869\n 39SOL O 0.178 0.630 0.916\n 39SOL H 0.200 0.639 0.917\n 39SOL H 0.182 0.607 0.918\n 40SOL O 0.570 0.307 0.060\n 40SOL H 0.593 0.308 0.063\n 40SOL H 0.565 0.324 0.056\n 41SOL O 0.530 0.435 0.107\n 41SOL H 0.519 0.415 0.105\n 41SOL H 0.526 0.443 0.114\n 42SOL O 0.963 0.635 0.893\n 42SOL H 0.967 0.611 0.893\n 42SOL H 0.958 0.644 0.886\n 43SOL O 0.173 0.774 0.970\n 43SOL H 0.185 0.754 0.969\n 43SOL H 0.151 0.766 0.970\n 44SOL O 0.592 0.616 0.011\n 44SOL H 0.574 0.632 0.010\n 44SOL H 0.585 0.593 0.010\n 45SOL O 0.301 0.675 0.017\n 45SOL H 0.279 0.668 0.020\n 45SOL H 0.316 0.667 0.023\n 46SOL O 0.212 0.289 0.118\n 46SOL H 0.193 0.275 0.118\n 46SOL H 0.230 0.275 0.115\n 47SOL O 0.608 0.232 0.120\n 47SOL H 0.593 0.232 0.114\n 47SOL H 0.606 0.211 0.124\n 48SOL O 0.074 0.968 0.052\n 48SOL H 0.073 0.946 0.054\n 48SOL H 0.079 0.982 0.058\n 49SOL O 0.798 0.053 0.108\n 49SOL H 0.780 0.063 0.103\n 49SOL H 0.817 0.059 0.104\n 50SOL O 0.636 0.848 0.865\n 50SOL H 0.646 0.831 0.869\n 50SOL H 0.628 0.838 0.858\n 51SOL O 0.733 0.839 0.041\n 51SOL H 0.739 0.862 0.041\n 51SOL H 0.752 0.828 0.038\n 52SOL O 0.105 0.188 0.903\n 52SOL H 0.103 0.171 0.909\n 52SOL H 0.089 0.180 0.898\n 53SOL O 0.871 0.662 0.943\n 53SOL H 0.891 0.655 0.939\n 53SOL H 0.865 0.641 0.947\n 54SOL O 0.819 0.139 0.068\n 54SOL H 0.814 0.150 0.061\n 54SOL H 0.802 0.150 0.072\n 55SOL O 0.506 0.274 0.992\n 55SOL H 0.520 0.292 0.990\n 55SOL H 0.508 0.257 0.987\n 56SOL O 0.003 0.177 0.847\n 56SOL H 0.012 0.199 0.847\n 56SOL H 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68SOL H 0.565 0.563 0.135\n 69SOL O 0.477 0.145 0.967\n 69SOL H 0.500 0.143 0.970\n 69SOL H 0.468 0.166 0.970\n 70SOL O 0.286 0.264 0.134\n 70SOL H 0.297 0.248 0.139\n 70SOL H 0.271 0.276 0.140\n 71SOL O 0.732 0.925 0.847\n 71SOL H 0.722 0.909 0.852\n 71SOL H 0.751 0.914 0.845\n 72SOL O 0.828 0.475 0.955\n 72SOL H 0.818 0.461 0.960\n 72SOL H 0.851 0.474 0.954\n 73SOL O 0.489 0.901 0.099\n 73SOL H 0.507 0.915 0.102\n 73SOL H 0.477 0.915 0.094\n 74SOL O 0.258 0.289 0.003\n 74SOL H 0.272 0.275 -0.002\n 74SOL H 0.274 0.296 0.008\n 75SOL O 0.536 0.471 0.128\n 75SOL H 0.529 0.460 0.135\n 75SOL H 0.558 0.462 0.126\n 76SOL O 0.371 0.606 0.874\n 76SOL H 0.360 0.623 0.878\n 76SOL H 0.372 0.585 0.878\n 77SOL O 0.448 0.488 0.874\n 77SOL H 0.454 0.489 0.882\n 77SOL H 0.453 0.509 0.871\n 78SOL O 0.445 0.255 0.848\n 78SOL H 0.436 0.234 0.849\n 78SOL H 0.439 0.265 0.855\n 79SOL O 0.985 0.346 0.942\n 79SOL H 0.980 0.369 0.942\n 79SOL H 0.992 0.335 0.949\n 80SOL O 0.161 0.562 0.842\n 80SOL H 0.151 0.540 0.842\n 80SOL H 0.151 0.573 0.847\n 81SOL O 0.587 0.948 0.973\n 81SOL H 0.583 0.971 0.973\n 81SOL H 0.604 0.944 0.979\n 82SOL O 0.309 0.258 0.160\n 82SOL H 0.323 0.277 0.160\n 82SOL H 0.288 0.267 0.162\n 83SOL O 0.703 0.434 0.911\n 83SOL H 0.697 0.429 0.918\n 83SOL H 0.706 0.457 0.910\n 84SOL O 0.689 0.519 0.889\n 84SOL H 0.693 0.525 0.881\n 84SOL H 0.665 0.521 0.889\n 85SOL O 0.404 0.593 0.903\n 85SOL H 0.428 0.593 0.905\n 85SOL H 0.396 0.572 0.905\n 86SOL O 0.776 0.687 0.944\n 86SOL H 0.776 0.701 0.951\n 86SOL H 0.755 0.694 0.941\n 87SOL O 0.327 0.934 0.837\n 87SOL H 0.346 0.921 0.837\n 87SOL H 0.326 0.952 0.832\n 88SOL O 0.057 0.192 0.934\n 88SOL H 0.073 0.181 0.939\n 88SOL H 0.037 0.185 0.938\n 89SOL O 0.252 0.709 0.091\n 89SOL H 0.257 0.720 0.098\n 89SOL H 0.229 0.712 0.090\n 90SOL O 0.117 0.432 0.858\n 90SOL H 0.112 0.454 0.860\n 90SOL H 0.096 0.421 0.857\n 91SOL O 0.622 0.523 0.025\n 91SOL H 0.601 0.535 0.024\n 91SOL H 0.635 0.540 0.028\n 92SOL O 0.106 0.716 0.849\n 92SOL H 0.094 0.735 0.851\n 92SOL H 0.089 0.699 0.848\n 93SOL O 0.736 0.651 0.013\n 93SOL H 0.729 0.631 0.009\n 93SOL H 0.718 0.659 0.017\n 94SOL O 0.339 0.232 0.858\n 94SOL H 0.318 0.226 0.855\n 94SOL H 0.346 0.251 0.853\n 95SOL O 0.190 0.446 0.973\n 95SOL H 0.185 0.437 0.980\n 95SOL H 0.168 0.447 0.970\n 96SOL O 0.531 0.858 0.838\n 96SOL H 0.525 0.880 0.838\n 96SOL H 0.554 0.860 0.839\n 97SOL O 0.515 0.883 0.874\n 97SOL H 0.514 0.860 0.872\n 97SOL H 0.537 0.892 0.870\n 98SOL O 0.036 0.802 0.035\n 98SOL H 0.013 0.798 0.033\n 98SOL H 0.049 0.786 0.030\n 99SOL O 0.338 0.154 0.059\n 99SOL H 0.352 0.172 0.062\n 99SOL H 0.348 0.147 0.053\n 100SOL O 0.715 0.675 0.904\n 100SOL H 0.698 0.664 0.901\n 100SOL H 0.736 0.669 0.900\n 101SOL O 0.747 0.608 0.883\n 101SOL H 0.738 0.588 0.880\n 101SOL H 0.726 0.620 0.882\n 102SOL O 0.724 0.446 0.008\n 102SOL H 0.720 0.425 0.010\n 102SOL H 0.747 0.449 0.007\n 103SOL O 0.397 0.150 0.884\n 103SOL H 0.390 0.151 0.876\n 103SOL H 0.380 0.162 0.888\n 104SOL O 0.767 0.920 0.145\n 104SOL H 0.763 0.903 0.151\n 104SOL H 0.789 0.915 0.142\n 105SOL O 0.555 0.273 0.029\n 105SOL H 0.575 0.285 0.030\n 105SOL H 0.538 0.288 0.029\n 106SOL O 0.532 0.160 0.940\n 106SOL H 0.513 0.169 0.936\n 106SOL H 0.541 0.176 0.944\n 107SOL O 0.254 0.276 0.038\n 107SOL H 0.255 0.260 0.032\n 107SOL H 0.253 0.296 0.035\n 108SOL O 0.912 0.849 0.113\n 108SOL H 0.936 0.843 0.111\n 108SOL H 0.897 0.832 0.112\n 109SOL O 0.382 0.889 0.066\n 109SOL H 0.363 0.902 0.068\n 109SOL H 0.392 0.880 0.072\n 110SOL O 0.694 0.137 0.120\n 110SOL H 0.710 0.120 0.119\n 110SOL H 0.688 0.138 0.128\n 111SOL O 0.123 0.432 0.917\n 111SOL H 0.111 0.440 0.923\n 111SOL H 0.141 0.447 0.914\n 112SOL O 0.541 0.390 0.891\n 112SOL H 0.537 0.387 0.884\n 112SOL H 0.543 0.369 0.895\n 113SOL O 0.449 0.564 0.980\n 113SOL H 0.449 0.580 0.975\n 113SOL H 0.442 0.544 0.977\n 114SOL O 0.055 0.908 0.952\n 114SOL H 0.064 0.887 0.955\n 114SOL H 0.046 0.904 0.945\n 115SOL O 0.466 0.438 0.861\n 115SOL H 0.451 0.454 0.864\n 115SOL H 0.467 0.417 0.866\n 116SOL O 0.581 0.857 0.099\n 116SOL H 0.574 0.838 0.103\n 116SOL H 0.585 0.878 0.103\n 117SOL O 0.684 0.181 0.939\n 117SOL H 0.683 0.198 0.934\n 117SOL H 0.706 0.168 0.939\n 118SOL O 0.504 0.966 0.961\n 118SOL H 0.480 0.965 0.960\n 118SOL H 0.515 0.965 0.954\n 119SOL O 0.986 0.533 0.965\n 119SOL H 0.963 0.536 0.964\n 119SOL H 0.996 0.529 0.958\n 120SOL O 0.338 0.724 0.876\n 120SOL H 0.324 0.733 0.882\n 120SOL H 0.321 0.727 0.870\n 121SOL O 0.644 0.033 0.990\n 121SOL H 0.625 0.046 0.987\n 121SOL H 0.647 0.037 0.997\n 122SOL O 0.848 0.198 0.128\n 122SOL H 0.846 0.183 0.122\n 122SOL H 0.843 0.220 0.125\n 123SOL O 0.347 0.974 0.868\n 123SOL H 0.353 0.955 0.873\n 123SOL H 0.367 0.974 0.863\n 124SOL O 0.683 0.099 0.087\n 124SOL H 0.682 0.102 0.080\n 124SOL H 0.691 0.120 0.090\n 125SOL O 0.240 0.936 0.929\n 125SOL H 0.243 0.956 0.934\n 125SOL H 0.245 0.944 0.922\n 126SOL O 0.534 0.553 0.956\n 126SOL H 0.546 0.562 0.962\n 126SOL H 0.514 0.566 0.955\n 127SOL O 0.646 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0.901 0.037 0.092\n 1776SOL O 0.379 0.665 0.093\n 1776SOL H 0.363 0.648 0.094\n 1776SOL H 0.369 0.685 0.095\n 1777SOL O 0.596 0.839 0.968\n 1777SOL H 0.607 0.824 0.973\n 1777SOL H 0.614 0.854 0.967\n 1778SOL O 0.503 0.624 0.841\n 1778SOL H 0.502 0.599 0.843\n 1778SOL H 0.505 0.631 0.848\n 1779SOL O 0.208 0.848 0.854\n 1779SOL H 0.219 0.862 0.860\n 1779SOL H 0.204 0.865 0.848\n 1780SOL O 0.160 0.451 0.070\n 1780SOL H 0.179 0.439 0.074\n 1780SOL H 0.147 0.464 0.075\n 1781SOL O 0.682 0.377 0.056\n 1781SOL H 0.669 0.370 0.062\n 1781SOL H 0.677 0.398 0.054\n 1782SOL O 0.710 0.649 0.045\n 1782SOL H 0.700 0.645 0.038\n 1782SOL H 0.725 0.667 0.043\n 1783SOL O 0.303 0.293 0.087\n 1783SOL H 0.299 0.281 0.080\n 1783SOL H 0.313 0.280 0.092\n 1784SOL O 0.909 0.062 0.138\n 1784SOL H 0.929 0.066 0.133\n 1784SOL H 0.894 0.049 0.133\n 1785SOL O 0.025 0.763 0.135\n 1785SOL H 0.009 0.781 0.135\n 1785SOL H 0.014 0.742 0.132\n 1786SOL O 0.476 0.121 0.094\n 1786SOL H 0.475 0.117 0.086\n 1786SOL H 0.460 0.108 0.097\n 1787SOL O 0.175 0.896 0.138\n 1787SOL H 0.167 0.890 0.145\n 1787SOL H 0.170 0.878 0.133\n 1788SOL O 0.615 0.014 0.884\n 1788SOL H 0.620 0.003 0.891\n 1788SOL H 0.609 -0.006 0.880\n 1789SOL O 0.340 0.771 0.074\n 1789SOL H 0.318 0.781 0.075\n 1789SOL H 0.352 0.772 0.081\n 1790SOL O 0.598 0.763 0.963\n 1790SOL H 0.591 0.769 0.956\n 1790SOL H 0.612 0.744 0.962\n 1791SOL O 0.079 0.779 0.121\n 1791SOL H 0.059 0.773 0.125\n 1791SOL H 0.071 0.780 0.113\n 1792SOL O 0.883 0.283 0.993\n 1792SOL H 0.885 0.304 0.989\n 1792SOL H 0.906 0.273 0.992\n 1793SOL O 0.909 0.160 0.167\n 1793SOL H 0.921 0.141 0.169\n 1793SOL H 0.902 0.162 0.159\n 1794SOL O 0.333 0.883 0.016\n 1794SOL H 0.324 0.864 0.012\n 1794SOL H 0.313 0.893 0.019\n 1795SOL O 0.523 0.133 0.150\n 1795SOL H 0.509 0.117 0.147\n 1795SOL H 0.509 0.151 0.152\n 1796SOL O 0.030 0.760 0.899\n 1796SOL H 0.021 0.781 0.897\n 1796SOL H 0.052 0.767 0.901\n 1797SOL O 0.129 0.925 0.082\n 1797SOL H 0.147 0.911 0.080\n 1797SOL H 0.139 0.946 0.081\n 1798SOL O 0.004 0.693 0.890\n 1798SOL H -0.005 0.673 0.892\n 1798SOL H 0.022 0.695 0.895\n 1799SOL O 0.748 0.078 0.846\n 1799SOL H 0.762 0.084 0.839\n 1799SOL H 0.725 0.080 0.845\n 1800SOL O 0.448 0.855 0.016\n 1800SOL H 0.440 0.872 0.011\n 1800SOL H 0.472 0.860 0.018\n 1801SOL O 0.377 0.202 0.122\n 1801SOL H 0.391 0.191 0.116\n 1801SOL H 0.357 0.190 0.122\n 1802SOL O 0.025 0.309 0.037\n 1802SOL H 0.046 0.307 0.041\n 1802SOL H 0.033 0.314 0.030\n 1803SOL O 0.280 0.019 0.921\n 1803SOL H 0.256 0.014 0.920\n 1803SOL H 0.281 0.040 0.924\n 1804SOL O 0.062 0.583 0.915\n 1804SOL H 0.063 0.579 0.907\n 1804SOL H 0.051 0.603 0.915\n 1805SOL O 0.172 0.586 0.010\n 1805SOL H 0.191 0.573 0.009\n 1805SOL H 0.163 0.589 0.003\n 1806SOL O 0.324 0.446 0.957\n 1806SOL H 0.322 0.460 0.963\n 1806SOL H 0.309 0.427 0.956\n 1807SOL O 0.222 0.956 0.071\n 1807SOL H 0.219 0.933 0.070\n 1807SOL H 0.225 0.954 0.079\n 1808SOL O 0.890 0.865 0.030\n 1808SOL H 0.908 0.854 0.026\n 1808SOL H 0.885 0.885 0.026\n 1809SOL O 0.824 0.852 0.092\n 1809SOL H 0.825 0.843 0.099\n 1809SOL H 0.824 0.877 0.093\n 1810SOL O 0.070 0.310 0.893\n 1810SOL H 0.061 0.332 0.895\n 1810SOL H 0.095 0.314 0.892\n 1811SOL O 1.005 0.345 0.875\n 1811SOL H 1.015 0.357 0.880\n 1811SOL H 0.980 0.346 0.876\n 1812SOL O 0.665 0.277 0.843\n 1812SOL H 0.666 0.293 0.849\n 1812SOL H 0.687 0.272 0.841\n 1813SOL O 0.061 0.260 0.962\n 1813SOL H 0.053 0.239 0.965\n 1813SOL H 0.077 0.263 0.969\n 1814SOL O 0.138 0.928 0.839\n 1814SOL H 0.128 0.933 0.845\n 1814SOL H 0.138 0.947 0.834\n 1815SOL O 0.934 0.021 0.934\n 1815SOL H 0.922 0.043 0.935\n 1815SOL H 0.932 0.013 0.941\n 1816SOL O 0.364 0.008 0.113\n 1816SOL H 0.363 0.013 0.121\n 1816SOL H 0.356 -0.015 0.113\n 1817SOL O 0.229 0.903 0.867\n 1817SOL H 0.217 0.901 0.873\n 1817SOL H 0.243 0.921 0.868\n 1818SOL O 0.033 0.520 0.948\n 1818SOL H 0.024 0.514 0.941\n 1818SOL H 0.046 0.540 0.947\n 1819SOL O 0.270 0.311 0.895\n 1819SOL H 0.267 0.334 0.895\n 1819SOL H 0.292 0.305 0.899\n 1820SOL O 0.893 0.425 0.930\n 1820SOL H 0.882 0.445 0.927\n 1820SOL H 0.879 0.417 0.936\n 1821SOL O 0.233 0.483 0.959\n 1821SOL H 0.225 0.496 0.952\n 1821SOL H 0.214 0.484 0.963\n 1822SOL O 0.973 0.790 0.029\n 1822SOL H 0.973 0.779 0.023\n 1822SOL H 0.966 0.775 0.035\n 1823SOL O 0.534 0.362 0.136\n 1823SOL H 0.551 0.364 0.130\n 1823SOL H 0.534 0.342 0.140\n 1824SOL O 0.367 0.861 0.096\n 1824SOL H 0.377 0.875 0.091\n 1824SOL H 0.374 0.869 0.103\n 1825SOL O 0.459 0.444 0.975\n 1825SOL H 0.481 0.435 0.975\n 1825SOL H 0.454 0.456 0.982\n 1826SOL O 0.631 0.812 0.897\n 1826SOL H 0.648 0.821 0.902\n 1826SOL H 0.609 0.820 0.899\n 1827SOL O 0.690 0.879 0.000\n 1827SOL H 0.696 0.861 0.005\n 1827SOL H 0.665 0.878 -0.000\n 1828SOL O 0.339 0.935 0.105\n 1828SOL H 0.356 0.934 0.098\n 1828SOL H 0.336 0.914 0.108\n 1829SOL O 0.788 0.775 0.144\n 1829SOL H 0.796 0.759 0.148\n 1829SOL H 0.779 0.763 0.137\n 1830SOL O 0.956 0.396 0.040\n 1830SOL H 0.946 0.406 0.047\n 1830SOL H 0.964 0.373 0.041\n 1831SOL O 0.458 0.230 0.025\n 1831SOL H 0.461 0.207 0.025\n 1831SOL H 0.468 0.240 0.031\n 1832SOL O 0.170 0.247 0.132\n 1832SOL H 0.158 0.239 0.126\n 1832SOL H 0.159 0.266 0.135\n 1833SOL O 0.719 0.908 0.036\n 1833SOL H 0.716 0.903 0.029\n 1833SOL H 0.697 0.912 0.039\n 1834SOL O 0.639 0.035 0.961\n 1834SOL H 0.626 0.055 0.959\n 1834SOL H 0.625 0.017 0.961\n 1835SOL O 0.916 0.363 0.069\n 1835SOL H 0.903 0.348 0.065\n 1835SOL H 0.903 0.371 0.075\n 1836SOL O 0.561 0.915 0.081\n 1836SOL H 0.540 0.920 0.084\n 1836SOL H 0.564 0.893 0.082\n 1837SOL O 0.084 0.255 0.931\n 1837SOL H 0.104 0.256 0.936\n 1837SOL H 0.074 0.234 0.932\n 1838SOL O 0.940 0.891 0.884\n 1838SOL H 0.933 0.912 0.886\n 1838SOL H 0.937 0.892 0.876\n 1839SOL O 0.278 0.884 0.840\n 1839SOL H 0.282 0.906 0.838\n 1839SOL H 0.289 0.882 0.847\n 1840SOL O 0.028 0.465 0.983\n 1840SOL H 0.026 0.457 0.991\n 1840SOL H 0.007 0.477 0.984\n 1841SOL O 0.820 0.453 0.832\n 1841SOL H 0.797 0.453 0.829\n 1841SOL H 0.815 0.453 0.840\n 1842SOL O 0.051 0.934 0.164\n 1842SOL H 0.059 0.929 0.156\n 1842SOL H 0.028 0.937 0.162\n 1843SOL O 0.831 0.384 0.898\n 1843SOL H 0.818 0.402 0.901\n 1843SOL H 0.816 0.369 0.893\n 1844SOL O 0.562 0.435 0.975\n 1844SOL H 0.548 0.416 0.975\n 1844SOL H 0.548 0.452 0.977\n 1845SOL O 0.520 0.513 0.097\n 1845SOL H 0.521 0.522 0.105\n 1845SOL H 0.520 0.489 0.099\n 1846SOL O 1.004 0.058 0.926\n 1846SOL H 1.006 0.064 0.934\n 1846SOL H 0.981 0.065 0.923\n 1847SOL O 0.705 0.930 0.922\n 1847SOL H 0.713 0.916 0.927\n 1847SOL H 0.721 0.943 0.918\n 1848SOL O 0.742 0.475 0.883\n 1848SOL H 0.740 0.452 0.882\n 1848SOL H 0.724 0.477 0.888\n 1849SOL O 0.930 0.974 0.129\n 1849SOL H 0.948 0.987 0.132\n 1849SOL H 0.941 0.952 0.128\n 1850SOL O 0.203 0.308 0.943\n 1850SOL H 0.200 0.331 0.944\n 1850SOL H 0.222 0.305 0.939\n 1851SOL O 0.868 0.515 0.839\n 1851SOL H 0.875 0.513 0.846\n 1851SOL H 0.851 0.498 0.837\n 1852SOL O 0.940 0.434 0.002\n 1852SOL H 0.917 0.438 -0.001\n 1852SOL H 0.938 0.410 0.003\n 1853SOL O 0.871 0.801 0.941\n 1853SOL H 0.851 0.788 0.943\n 1853SOL H 0.863 0.824 0.941\n 1854SOL O 0.975 0.565 0.155\n 1854SOL H 0.980 0.581 0.150\n 1854SOL H 0.991 0.547 0.155\n 1855SOL O 0.251 0.077 0.889\n 1855SOL H 0.263 0.098 0.887\n 1855SOL H 0.252 0.066 0.882\n 1856SOL O 0.404 0.966 0.162\n 1856SOL H 0.388 0.955 0.158\n 1856SOL H 0.400 0.969 0.170\n 1857SOL O 0.377 0.385 0.003\n 1857SOL H 0.354 0.382 0.000\n 1857SOL H 0.381 0.379 0.011\n 1858SOL O 0.169 0.045 0.045\n 1858SOL H 0.190 0.055 0.044\n 1858SOL H 0.153 0.055 0.040\n 1859SOL O 0.323 0.999 0.955\n 1859SOL H 0.301 0.993 0.953\n 1859SOL H 0.336 0.981 0.952\n 1860SOL O 0.453 0.943 0.134\n 1860SOL H 0.462 0.965 0.135\n 1860SOL H 0.444 0.934 0.142\n 1861SOL O 0.562 0.941 0.139\n 1861SOL H 0.576 0.921 0.138\n 1861SOL H 0.542 0.933 0.142\n 1862SOL O 0.397 0.789 0.093\n 1862SOL H 0.409 0.775 0.098\n 1862SOL H 0.387 0.805 0.098\n 1863SOL O 0.239 0.988 0.834\n 1863SOL H 0.249 1.001 0.840\n 1863SOL H 0.230 0.970 0.839\n 1864SOL O 0.232 0.399 0.877\n 1864SOL H 0.215 0.410 0.881\n 1864SOL H 0.230 0.377 0.879\n 1865SOL O 0.621 0.167 0.135\n 1865SOL H 0.625 0.167 0.142\n 1865SOL H 0.633 0.148 0.133\n 1866SOL O 0.854 0.708 0.855\n 1866SOL H 0.873 0.693 0.856\n 1866SOL H 0.863 0.730 0.853\n 1867SOL O 0.577 0.604 0.924\n 1867SOL H 0.599 0.597 0.927\n 1867SOL H 0.576 0.603 0.916\n 1868SOL O 0.480 0.691 0.898\n 1868SOL H 0.485 0.713 0.899\n 1868SOL H 0.456 0.690 0.897\n 1869SOL O 0.324 0.303 0.119\n 1869SOL H 0.320 0.299 0.127\n 1869SOL H 0.324 0.326 0.118\n 1870SOL O 0.277 0.476 0.895\n 1870SOL H 0.284 0.466 0.888\n 1870SOL H 0.265 0.459 0.899\n 1871SOL O 0.418 0.934 0.115\n 1871SOL H 0.432 0.940 0.121\n 1871SOL H 0.416 0.910 0.116\n 1872SOL O 0.149 0.771 0.106\n 1872SOL H 0.153 0.756 0.100\n 1872SOL H 0.136 0.789 0.103\n 1873SOL O 0.127 0.035 0.128\n 1873SOL H 0.147 0.047 0.127\n 1873SOL H 0.118 0.041 0.135\n 1874SOL O 0.269 0.080 0.991\n 1874SOL H 0.291 0.084 0.988\n 1874SOL H 0.273 0.066 0.998\n 1875SOL O 0.969 0.329 0.048\n 1875SOL H 0.990 0.321 0.044\n 1875SOL H 0.956 0.313 0.051\n 1876SOL O 0.550 0.510 0.923\n 1876SOL H 0.558 0.488 0.921\n 1876SOL H 0.569 0.522 0.926\n 1877SOL O 0.008 0.319 0.012\n 1877SOL H 0.021 0.299 0.009\n 1877SOL H 0.025 0.335 0.013\n 1878SOL O 0.205 0.131 0.845\n 1878SOL H 0.226 0.133 0.842\n 1878SOL H 0.204 0.146 0.851\n 1879SOL O 0.893 0.486 0.950\n 1879SOL H 0.906 0.477 0.956\n 1879SOL H 0.901 0.473 0.944\n 1880SOL O 0.856 0.189 0.096\n 1880SOL H 0.851 0.209 0.092\n 1880SOL H 0.873 0.198 0.101\n 1881SOL O 0.969 0.689 0.102\n 1881SOL H 0.988 0.704 0.104\n 1881SOL H 0.971 0.684 0.094\n 1882SOL O 0.815 0.761 0.945\n 1882SOL H 0.792 0.768 0.946\n 1882SOL H 0.816 0.741 0.941\n 1883SOL O 0.948 0.325 0.023\n 1883SOL H 0.967 0.315 0.020\n 1883SOL H 0.950 0.324 0.031\n 1884SOL O 0.456 0.218 0.058\n 1884SOL H 0.461 0.234 0.052\n 1884SOL H 0.443 0.229 0.064\n 1885SOL O 0.430 0.822 0.962\n 1885SOL H 0.449 0.837 0.963\n 1885SOL H 0.415 0.832 0.967\n 1886SOL O 0.171 0.667 0.024\n 1886SOL H 0.163 0.646 0.023\n 1886SOL H 0.185 0.665 0.031\n 1887SOL O 0.779 0.590 0.006\n 1887SOL H 0.782 0.572 0.000\n 1887SOL H 0.794 0.609 0.004\n 1888SOL O 0.676 0.897 0.148\n 1888SOL H 0.656 0.894 0.143\n 1888SOL H 0.688 0.916 0.144\n 1889SOL O 0.574 0.019 0.907\n 1889SOL H 0.563 -0.000 0.905\n 1889SOL H 0.564 0.025 0.914\n 1890SOL O 0.390 0.467 0.894\n 1890SOL H 0.389 0.488 0.899\n 1890SOL H 0.378 0.450 0.898\n 1891SOL O 0.520 0.404 0.066\n 1891SOL H 0.511 0.423 0.069\n 1891SOL H 0.537 0.395 0.071\n 1892SOL O 0.763 0.030 0.026\n 1892SOL H 0.762 0.013 0.020\n 1892SOL H 0.786 0.039 0.025\n 1893SOL O 0.135 0.734 0.162\n 1893SOL H 0.118 0.739 0.156\n 1893SOL H 0.126 0.734 0.169\n 1894SOL O 0.316 0.053 0.103\n 1894SOL H 0.298 0.057 0.109\n 1894SOL H 0.332 0.043 0.107\n 1895SOL O 0.799 0.051 0.880\n 1895SOL H 0.799 0.037 0.887\n 1895SOL H 0.779 0.065 0.881\n 1896SOL O 0.985 0.624 0.111\n 1896SOL H 1.007 0.621 0.114\n 1896SOL H 0.981 0.647 0.110\n 1897SOL O 0.286 0.353 0.094\n 1897SOL H 0.290 0.332 0.091\n 1897SOL H 0.296 0.369 0.089\n 1898SOL O 0.278 0.160 0.078\n 1898SOL H 0.298 0.155 0.074\n 1898SOL H 0.266 0.175 0.073\n 1899SOL O 0.229 0.547 0.863\n 1899SOL H 0.227 0.539 0.855\n 1899SOL H 0.252 0.544 0.865\n 1900SOL O 0.089 0.550 0.983\n 1900SOL H 0.111 0.559 0.984\n 1900SOL H 0.092 0.526 0.984\n 1901SOL O 0.212 0.041 0.941\n 1901SOL H 0.205 0.065 0.940\n 1901SOL H 0.208 0.027 0.935\n 1902SOL O 0.884 0.240 0.025\n 1902SOL H 0.868 0.233 0.030\n 1902SOL H 0.876 0.261 0.022\n 1903SOL O 0.742 0.143 0.941\n 1903SOL H 0.762 0.148 0.937\n 1903SOL H 0.747 0.150 0.948\n 1904SOL O 0.439 0.737 0.100\n 1904SOL H 0.439 0.724 0.093\n 1904SOL H 0.447 0.724 0.106\n 1905SOL O 0.293 0.672 0.995\n 1905SOL H 0.300 0.671 1.003\n 1905SOL H 0.308 0.688 0.992\n 1906SOL O 0.219 0.652 0.836\n 1906SOL H 0.198 0.663 0.834\n 1906SOL H 0.233 0.671 0.838\n 1907SOL O 0.228 0.487 0.034\n 1907SOL H 0.218 0.473 0.039\n 1907SOL H 0.233 0.508 0.037\n 1908SOL O 0.103 0.756 0.972\n 1908SOL H 0.086 0.764 0.978\n 1908SOL H 0.092 0.757 0.965\n 1909SOL O 0.619 0.837 0.124\n 1909SOL H 0.634 0.820 0.127\n 1909SOL H 0.608 0.830 0.118\n 1910SOL O 0.926 0.615 0.130\n 1910SOL H 0.910 0.612 0.136\n 1910SOL H 0.917 0.601 0.125\n 1911SOL O 0.138 0.285 0.956\n 1911SOL H 0.156 0.295 0.954\n 1911SOL H 0.119 0.298 0.955\n 1912SOL O 0.317 0.501 0.912\n 1912SOL H 0.304 0.487 0.908\n 1912SOL H 0.302 0.509 0.917\n 1913SOL O 0.133 0.238 0.884\n 1913SOL H 0.110 0.233 0.886\n 1913SOL H 0.142 0.215 0.886\n 1914SOL O 0.573 0.326 0.929\n 1914SOL H 0.572 0.341 0.935\n 1914SOL H 0.575 0.305 0.932\n 1915SOL O 0.422 0.448 0.998\n 1915SOL H 0.415 0.472 0.999\n 1915SOL H 0.406 0.436 1.002\n 1916SOL O 0.483 0.192 0.143\n 1916SOL H 0.480 0.180 0.136\n 1916SOL H 0.466 0.209 0.144\n 1917SOL O 0.747 0.790 0.876\n 1917SOL H 0.758 0.779 0.870\n 1917SOL H 0.763 0.807 0.877\n 1918SOL O 0.331 0.219 0.997\n 1918SOL H 0.333 0.221 0.989\n 1918SOL H 0.347 0.205 1.000\n 1919SOL O 0.111 0.325 0.872\n 1919SOL H 0.120 0.304 0.870\n 1919SOL H 0.090 0.324 0.875\n 1920SOL O 0.370 0.108 0.120\n 1920SOL H 0.384 0.097 0.114\n 1920SOL H 0.384 0.119 0.125\n 1921SOL O 0.068 0.349 0.012\n 1921SOL H 0.084 0.359 0.017\n 1921SOL H 0.077 0.358 0.006\n 1922SOL O 0.185 0.448 0.996\n 1922SOL H 0.182 0.437 1.003\n 1922SOL H 0.204 0.461 0.998\n 1923SOL O 0.853 0.249 0.159\n 1923SOL H 0.837 0.245 0.164\n 1923SOL H 0.850 0.232 0.154\n 1924SOL O 0.540 0.225 0.861\n 1924SOL H 0.531 0.232 0.868\n 1924SOL H 0.563 0.232 0.862\n 1925SOL O 0.284 0.735 0.962\n 1925SOL H 0.299 0.733 0.968\n 1925SOL H 0.292 0.718 0.957\n 1926SOL O 0.898 0.291 0.876\n 1926SOL H 0.888 0.307 0.881\n 1926SOL H 0.886 0.270 0.877\n 1927SOL O 0.241 0.321 0.966\n 1927SOL H 0.233 0.316 0.958\n 1927SOL H 0.258 0.336 0.964\n 1928SOL O 0.518 0.225 0.069\n 1928SOL H 0.495 0.227 0.066\n 1928SOL H 0.524 0.243 0.074\n 1929SOL O 0.665 0.225 0.981\n 1929SOL H 0.670 0.202 0.982\n 1929SOL H 0.644 0.232 0.984\n 1930SOL O 0.647 0.937 0.009\n 1930SOL H 0.644 0.956 0.014\n 1930SOL H 0.666 0.943 0.005\n 1931SOL O 0.394 0.962 0.852\n 1931SOL H 0.400 0.940 0.854\n 1931SOL H 0.407 0.976 0.856\n 1932SOL O 0.631 0.497 0.139\n 1932SOL H 0.637 0.517 0.143\n 1932SOL H 0.653 0.488 0.137\n 1933SOL O 0.311 0.532 0.156\n 1933SOL H 0.333 0.524 0.154\n 1933SOL H 0.312 0.526 0.164\n 1934SOL O 0.297 0.269 0.065\n 1934SOL H 0.314 0.252 0.066\n 1934SOL H 0.310 0.289 0.063\n 1935SOL O 0.803 0.382 0.164\n 1935SOL H 0.820 0.398 0.162\n 1935SOL H 0.786 0.387 0.159\n 1936SOL O 0.669 0.493 0.099\n 1936SOL H 0.646 0.492 0.098\n 1936SOL H 0.676 0.471 0.096\n 1937SOL O 0.665 0.528 0.929\n 1937SOL H 0.674 0.523 0.936\n 1937SOL H 0.662 0.552 0.929\n 1938SOL O 0.269 0.781 0.866\n 1938SOL H 0.284 0.781 0.860\n 1938SOL H 0.251 0.766 0.863\n 1939SOL O 0.912 0.453 0.082\n 1939SOL H 0.916 0.476 0.082\n 1939SOL H 0.930 0.443 0.077\n 1940SOL O -0.001 0.947 0.932\n 1940SOL H -0.005 0.955 0.925\n 1940SOL H 0.007 0.926 0.931\n 1941SOL O 0.860 0.549 0.038\n 1941SOL H 0.836 0.552 0.038\n 1941SOL H 0.864 0.545 0.046\n 1942SOL O 0.945 0.344 0.899\n 1942SOL H 0.952 0.323 0.897\n 1942SOL H 0.931 0.343 0.905\n 1943SOL O 0.009 0.192 0.920\n 1943SOL H 0.005 0.214 0.923\n 1943SOL H 0.028 0.184 0.923\n 1944SOL O 0.457 0.128 0.929\n 1944SOL H 0.444 0.116 0.923\n 1944SOL H 0.477 0.118 0.928\n 1945SOL O 0.674 0.946 0.877\n 1945SOL H 0.664 0.942 0.870\n 1945SOL H 0.662 0.963 0.881\n 1946SOL O 0.895 0.657 0.898\n 1946SOL H 0.893 0.681 0.896\n 1946SOL H 0.915 0.650 0.894\n 1947SOL O 0.050 0.126 0.853\n 1947SOL H 0.053 0.119 0.846\n 1947SOL H 0.038 0.147 0.852\n 1948SOL O 0.667 0.750 0.091\n 1948SOL H 0.648 0.736 0.091\n 1948SOL H 0.685 0.733 0.091\n 1949SOL O 0.084 0.314 0.085\n 1949SOL H 0.062 0.305 0.085\n 1949SOL H 0.099 0.297 0.083\n 1950SOL O 0.808 0.214 0.838\n 1950SOL H 0.813 0.216 0.846\n 1950SOL H 0.824 0.197 0.835\n 1951SOL O 0.224 0.782 0.086\n 1951SOL H 0.245 0.772 0.088\n 1951SOL H 0.219 0.800 0.091\n 1952SOL O 0.944 0.757 0.992\n 1952SOL H 0.940 0.734 0.993\n 1952SOL H 0.933 0.764 0.999\n 1953SOL O 0.907 0.783 0.902\n 1953SOL H 0.910 0.773 0.909\n 1953SOL H 0.894 0.801 0.902\n 1954SOL O 0.512 0.198 0.881\n 1954SOL H 0.535 0.191 0.881\n 1954SOL H 0.502 0.183 0.876\n 1955SOL O 0.154 0.918 0.958\n 1955SOL H 0.171 0.916 0.952\n 1955SOL H 0.144 0.896 0.959\n 1956SOL O 0.804 0.402 0.933\n 1956SOL H 0.783 0.396 0.936\n 1956SOL H 0.812 0.381 0.931\n 1957SOL O 0.199 0.116 0.049\n 1957SOL H 0.214 0.123 0.043\n 1957SOL H 0.189 0.137 0.052\n 1958SOL O 0.714 0.710 0.937\n 1958SOL H 0.709 0.727 0.943\n 1958SOL H 0.710 0.721 0.930\n 1959SOL O 0.735 0.190 0.115\n 1959SOL H 0.756 0.179 0.114\n 1959SOL H 0.720 0.173 0.117\n 1960SOL O 0.941 0.751 0.965\n 1960SOL H 0.963 0.756 0.968\n 1960SOL H 0.948 0.737 0.959\n 1961SOL O 0.558 0.860 0.003\n 1961SOL H 0.544 0.875 0.007\n 1961SOL H 0.545 0.840 -0.000\n 1962SOL O 0.061 0.202 0.864\n 1962SOL H 0.048 0.221 0.866\n 1962SOL H 0.076 0.208 0.858\n 1963SOL O 0.059 0.611 0.038\n 1963SOL H 0.071 0.632 0.037\n 1963SOL H 0.073 0.604 0.044\n 1964SOL O 0.665 0.238 0.953\n 1964SOL H 0.669 0.218 0.957\n 1964SOL H 0.681 0.236 0.948\n 1965SOL O 0.134 0.704 0.137\n 1965SOL H 0.139 0.727 0.136\n 1965SOL H 0.112 0.705 0.140\n 1966SOL O 0.715 0.563 0.903\n 1966SOL H 0.738 0.566 0.899\n 1966SOL H 0.707 0.544 0.899\n 1967SOL O 0.116 0.181 0.149\n 1967SOL H 0.124 0.195 0.155\n 1967SOL H 0.096 0.174 0.152\n 1968SOL O 0.321 0.330 0.066\n 1968SOL H 0.310 0.345 0.061\n 1968SOL H 0.344 0.330 0.064\n 1969SOL O 0.375 0.050 0.134\n 1969SOL H 0.365 0.047 0.141\n 1969SOL H 0.368 0.072 0.131\n 1970SOL O 0.086 0.132 0.919\n 1970SOL H 0.099 0.111 0.918\n 1970SOL H 0.093 0.141 0.926\n 1971SOL O 0.369 0.828 0.835\n 1971SOL H 0.353 0.813 0.832\n 1971SOL H 0.384 0.815 0.840\n 1972SOL O 0.904 0.210 0.111\n 1972SOL H 0.899 0.195 0.117\n 1972SOL H 0.929 0.210 0.110\n 1973SOL O 0.701 0.987 0.035\n 1973SOL H 0.701 1.009 0.038\n 1973SOL H 0.698 0.973 0.041\n 1974SOL O 0.063 0.830 0.006\n 1974SOL H 0.081 0.846 0.005\n 1974SOL H 0.046 0.835 0.010\n 1975SOL O 0.806 0.716 0.155\n 1975SOL H 0.806 0.702 0.148\n 1975SOL H 0.828 0.714 0.157\n 1976SOL O 0.525 0.111 0.925\n 1976SOL H 0.533 0.130 0.930\n 1976SOL H 0.535 0.113 0.918\n 1977SOL O 0.580 0.315 0.997\n 1977SOL H 0.560 0.323 1.000\n 1977SOL H 0.589 0.333 0.992\n 1978SOL O 0.688 0.110 0.887\n 1978SOL H 0.668 0.118 0.884\n 1978SOL H 0.702 0.127 0.891\n 1979SOL O 0.528 0.250 0.123\n 1979SOL H 0.514 0.267 0.126\n 1979SOL H 0.543 0.243 0.128\n 1980SOL O 0.354 0.300 0.852\n 1980SOL H 0.342 0.318 0.855\n 1980SOL H 0.354 0.307 0.844\n 1981SOL O 0.951 0.636 0.029\n 1981SOL H 0.931 0.642 0.032\n 1981SOL H 0.967 0.645 0.034\n 1982SOL O 0.164 0.382 0.058\n 1982SOL H 0.158 0.364 0.054\n 1982SOL H 0.184 0.378 0.062\n 1983SOL O 0.122 0.068 0.894\n 1983SOL H 0.118 0.049 0.890\n 1983SOL H 0.112 0.086 0.890\n 1984SOL O 0.306 0.540 0.999\n 1984SOL H 0.326 0.542 0.995\n 1984SOL H 0.288 0.529 0.996\n 1985SOL O 0.858 0.194 0.909\n 1985SOL H 0.850 0.209 0.915\n 1985SOL H 0.849 0.206 0.903\n 1986SOL O 0.416 0.075 0.037\n 1986SOL H 0.414 0.074 0.030\n 1986SOL H 0.422 0.053 0.040\n 1987SOL O 0.380 0.476 0.873\n 1987SOL H 0.377 0.464 0.880\n 1987SOL H 0.403 0.481 0.875\n 1988SOL O 0.070 0.632 0.964\n 1988SOL H 0.091 0.634 0.960\n 1988SOL H 0.079 0.635 0.972\n 1989SOL O 0.802 0.248 0.099\n 1989SOL H 0.807 0.259 0.092\n 1989SOL H 0.779 0.251 0.100\n 1990SOL O 0.584 0.283 0.147\n 1990SOL H 0.572 0.262 0.146\n 1990SOL H 0.569 0.298 0.150\n 1991SOL O 0.794 0.710 0.845\n 1991SOL H 0.813 0.706 0.849\n 1991SOL H 0.801 0.714 0.837\n 1992SOL O 0.067 0.462 0.166\n 1992SOL H 0.069 0.475 0.173\n 1992SOL H 0.078 0.474 0.160\n 1993SOL O 0.115 0.480 0.092\n 1993SOL H 0.096 0.465 0.091\n 1993SOL H 0.106 0.496 0.097\n 1994SOL O 0.862 0.114 0.140\n 1994SOL H 0.879 0.097 0.141\n 1994SOL H 0.845 0.102 0.142\n 1995SOL O 0.280 0.717 0.071\n 1995SOL H 0.304 0.717 0.072\n 1995SOL H 0.273 0.720 0.079\n 1996SOL O 0.056 0.590 0.874\n 1996SOL H 0.041 0.606 0.870\n 1996SOL H 0.075 0.602 0.876\n 1997SOL O 0.744 0.463 0.060\n 1997SOL H 0.752 0.441 0.058\n 1997SOL H 0.756 0.469 0.066\n 1998SOL O 0.947 0.417 0.065\n 1998SOL H 0.938 0.393 0.065\n 1998SOL H 0.972 0.416 0.066\n 1999SOL O 0.314 0.371 0.994\n 1999SOL H 0.300 0.350 0.994\n 1999SOL H 0.298 0.389 0.994\n 2000SOL O 0.952 0.749 0.050\n 2000SOL H 0.952 0.771 0.053\n 2000SOL H 0.929 0.748 0.048\n 2001SOL O 0.734 0.987 0.066\n 2001SOL H 0.740 0.975 0.072\n 2001SOL H 0.754 0.985 0.062\n 2002SOL O 0.870 0.800 0.165\n 2002SOL H 0.853 0.813 0.162\n 2002SOL H 0.891 0.811 0.164\n 2003SOL O 0.122 0.259 0.074\n 2003SOL H 0.139 0.258 0.068\n 2003SOL H 0.128 0.240 0.080\n 2004SOL O 0.197 0.069 0.012\n 2004SOL H 0.194 0.048 0.008\n 2004SOL H 0.199 0.083 0.005\n 2005SOL O 0.422 0.061 0.016\n 2005SOL H 0.415 0.042 0.013\n 2005SOL H 0.445 0.056 0.018\n 2006SOL O 0.145 0.055 0.084\n 2006SOL H 0.142 0.063 0.077\n 2006SOL H 0.122 0.050 0.086\n 2007SOL O 0.677 0.444 0.054\n 2007SOL H 0.666 0.459 0.049\n 2007SOL H 0.699 0.452 0.054\n 2008SOL O 0.971 0.418 0.948\n 2008SOL H 0.992 0.426 0.951\n 2008SOL H 0.968 0.425 0.940\n 2009SOL O 0.308 0.735 0.042\n 2009SOL H 0.332 0.743 0.041\n 2009SOL H 0.307 0.713 0.039\n 2010SOL O 0.102 0.569 0.856\n 2010SOL H 0.095 0.576 0.849\n 2010SOL H 0.087 0.576 0.861\n 2011SOL O 0.805 0.926 0.924\n 2011SOL H 0.826 0.933 0.921\n 2011SOL H 0.798 0.948 0.927\n 2012SOL O 0.975 0.244 0.927\n 2012SOL H 0.981 0.264 0.923\n 2012SOL H 0.960 0.232 0.923\n 2013SOL O 0.081 0.651 0.937\n 2013SOL H 0.084 0.659 0.930\n 2013SOL H 0.059 0.657 0.939\n 2014SOL O 0.924 0.859 0.836\n 2014SOL H 0.905 0.869 0.840\n 2014SOL H 0.935 0.842 0.841\n 2015SOL O 0.804 0.025 0.986\n 2015SOL H 0.794 0.005 0.988\n 2015SOL H 0.812 0.036 0.992\n 2016SOL O 0.521 0.458 0.900\n 2016SOL H 0.527 0.436 0.897\n 2016SOL H 0.510 0.468 0.894\n 2017SOL O 0.832 0.534 0.138\n 2017SOL H 0.843 0.553 0.140\n 2017SOL H 0.841 0.515 0.142\n 2018SOL O 0.637 0.429 0.903\n 2018SOL H 0.643 0.411 0.897\n 2018SOL H 0.658 0.432 0.907\n 2019SOL O 0.990 0.869 0.057\n 2019SOL H 0.984 0.879 0.050\n 2019SOL H 1.000 0.888 0.061\n 2020SOL O 0.859 0.408 0.949\n 2020SOL H 0.838 0.415 0.947\n 2020SOL H 0.863 0.384 0.949\n 2021SOL O 0.338 0.125 0.141\n 2021SOL H 0.344 0.117 0.148\n 2021SOL H 0.317 0.114 0.140\n 2022SOL O 0.317 0.276 0.039\n 2022SOL H 0.296 0.274 0.043\n 2022SOL H 0.324 0.256 0.036\n 2023SOL O 0.311 0.721 0.909\n 2023SOL H 0.292 0.721 0.904\n 2023SOL H 0.329 0.721 0.904\n 2024SOL O 0.599 0.945 0.879\n 2024SOL H 0.587 0.943 0.872\n 2024SOL H 0.608 0.924 0.881\n 2025SOL O 0.979 0.937 0.162\n 2025SOL H 0.960 0.951 0.163\n 2025SOL H 0.973 0.919 0.158\n 2026SOL O 0.840 0.021 0.850\n 2026SOL H 0.819 0.022 0.854\n 2026SOL H 0.849 0.042 0.850\n 2027SOL O 0.902 0.143 0.867\n 2027SOL H 0.909 0.132 0.874\n 2027SOL H 0.879 0.145 0.867\n 2028SOL O 0.854 0.461 0.055\n 2028SOL H 0.852 0.438 0.054\n 2028SOL H 0.868 0.469 0.048\n 2029SOL O 0.110 0.658 0.917\n 2029SOL H 0.097 0.638 0.915\n 2029SOL H 0.132 0.652 0.916\n 2030SOL O 0.347 0.372 0.039\n 2030SOL H 0.359 0.384 0.044\n 2030SOL H 0.363 0.367 0.033\n 2031SOL O 0.677 0.313 0.941\n 2031SOL H 0.690 0.292 0.940\n 2031SOL H 0.672 0.315 0.949\n 2032SOL O 0.960 0.728 0.875\n 2032SOL H 0.953 0.750 0.878\n 2032SOL H 0.980 0.723 0.879\n 2033SOL O 0.831 0.228 0.042\n 2033SOL H 0.848 0.221 0.047\n 2033SOL H 0.821 0.249 0.044\n 2034SOL O 0.830 0.119 0.036\n 2034SOL H 0.839 0.107 0.043\n 2034SOL H 0.820 0.099 0.033\n 2035SOL O 0.191 0.933 0.985\n 2035SOL H 0.183 0.910 0.984\n 2035SOL H 0.209 0.931 0.991\n 2036SOL O 0.907 0.284 0.054\n 2036SOL H 0.912 0.279 0.061\n 2036SOL H 0.890 0.302 0.054\n 2037SOL O 0.609 0.102 0.962\n 2037SOL H 0.623 0.112 0.957\n 2037SOL H 0.619 0.099 0.969\n 2038SOL O 0.848 0.695 0.042\n 2038SOL H 0.843 0.699 0.034\n 2038SOL H 0.827 0.691 0.045\n 2039SOL O 0.140 0.083 0.025\n 2039SOL H 0.158 0.081 0.019\n 2039SOL H 0.140 0.103 0.028\n 2040SOL O 0.055 0.561 0.076\n 2040SOL H 0.048 0.540 0.073\n 2040SOL H 0.054 0.576 0.069\n 2041SOL O 0.644 0.459 0.996\n 2041SOL H 0.623 0.470 0.996\n 2041SOL H 0.645 0.453 1.004\n 2042SOL O 0.734 0.161 0.052\n 2042SOL H 0.726 0.152 0.058\n 2042SOL H 0.754 0.174 0.053\n 2043SOL O 0.933 0.901 0.862\n 2043SOL H 0.935 0.924 0.861\n 2043SOL H 0.910 0.900 0.859\n 2044SOL O 0.826 0.054 0.026\n 2044SOL H 0.831 0.055 0.018\n 2044SOL H 0.841 0.043 0.031\n 2045SOL O 0.255 0.977 0.947\n 2045SOL H 0.243 0.971 0.954\n 2045SOL H 0.249 1.000 0.946\n 2046SOL O 0.208 0.665 0.946\n 2046SOL H 0.224 0.652 0.942\n 2046SOL H 0.219 0.670 0.953\n 2047SOL O 0.220 0.265 0.888\n 2047SOL H 0.238 0.277 0.891\n 2047SOL H 0.199 0.276 0.888\n 2048SOL O 0.275 0.262 0.981\n 2048SOL H 0.267 0.278 0.976\n 2048SOL H 0.291 0.248 0.978\n 2049SOL O 0.884 0.980 0.869\n 2049SOL H 0.873 1.002 0.870\n 2049SOL H 0.895 0.971 0.875\n 2050SOL O 0.801 0.953 0.067\n 2050SOL H 0.787 0.937 0.064\n 2050SOL H 0.818 0.960 0.062\n 2051SOL O 0.133 0.547 0.885\n 2051SOL H 0.112 0.547 0.889\n 2051SOL H 0.128 0.536 0.878\n 2052SOL O 0.995 0.281 0.158\n 2052SOL H 1.016 0.291 0.155\n 2052SOL H 0.978 0.291 0.154\n 2053SOL O 0.966 0.572 0.927\n 2053SOL H 0.947 0.569 0.931\n 2053SOL H 0.978 0.589 0.931\n 2054SOL O 0.869 0.591 0.145\n 2054SOL H 0.878 0.579 0.151\n 2054SOL H 0.852 0.603 0.149\n 2055SOL O 0.695 0.646 0.933\n 2055SOL H 0.716 0.639 0.929\n 2055SOL H 0.701 0.668 0.934\n 2056SOL O 0.135 0.775 0.133\n 2056SOL H 0.134 0.789 0.140\n 2056SOL H 0.119 0.777 0.127\n 2057SOL O 0.752 0.521 0.956\n 2057SOL H 0.770 0.536 0.955\n 2057SOL H 0.756 0.503 0.951\n 2058SOL O 0.929 0.477 0.907\n 2058SOL H 0.910 0.463 0.907\n 2058SOL H 0.933 0.485 0.900\n 2059SOL O 0.965 0.250 0.871\n 2059SOL H 0.963 0.229 0.867\n 2059SOL H 0.957 0.268 0.866\n 2060SOL O 0.457 0.938 0.084\n 2060SOL H 0.456 0.961 0.083\n 2060SOL H 0.470 0.927 0.077\n 2061SOL O 0.837 0.135 0.116\n 2061SOL H 0.857 0.130 0.112\n 2061SOL H 0.837 0.121 0.123\n 2062SOL O 0.715 0.215 0.037\n 2062SOL H 0.693 0.208 0.036\n 2062SOL H 0.719 0.200 0.043\n 2063SOL O 0.212 0.224 0.167\n 2063SOL H 0.215 0.208 0.161\n 2063SOL H 0.189 0.227 0.167\n 2064SOL O 0.747 0.832 0.850\n 2064SOL H 0.742 0.842 0.856\n 2064SOL H 0.764 0.844 0.846\n 2065SOL O 0.774 0.834 0.940\n 2065SOL H 0.775 0.824 0.947\n 2065SOL H 0.773 0.817 0.934\n 2066SOL O 0.592 0.934 0.040\n 2066SOL H 0.614 0.929 0.036\n 2066SOL H 0.587 0.957 0.037\n 2067SOL O 0.317 0.042 0.873\n 2067SOL H 0.324 0.019 0.872\n 2067SOL H 0.323 0.050 0.881\n 2068SOL O 0.761 0.711 0.003\n 2068SOL H 0.741 0.715 -0.000\n 2068SOL H 0.757 0.688 0.004\n 2069SOL O 0.749 0.330 0.913\n 2069SOL H 0.749 0.345 0.919\n 2069SOL H 0.728 0.322 0.913\n 2070SOL O 0.412 0.340 0.883\n 2070SOL H 0.426 0.356 0.881\n 2070SOL H 0.418 0.336 0.891\n 2071SOL O 0.386 0.970 0.907\n 2071SOL H 0.372 0.975 0.913\n 2071SOL H 0.373 0.961 0.901\n 2072SOL O 0.697 0.732 0.157\n 2072SOL H 0.713 0.716 0.155\n 2072SOL H 0.709 0.752 0.157\n 2073SOL O 0.497 0.641 0.107\n 2073SOL H 0.503 0.665 0.106\n 2073SOL H 0.473 0.642 0.108\n 2074SOL O 0.581 0.452 0.077\n 2074SOL H 0.600 0.462 0.073\n 2074SOL H 0.560 0.459 0.074\n 2075SOL O 0.347 0.734 0.097\n 2075SOL H 0.335 0.736 0.104\n 2075SOL H 0.367 0.744 0.099\n 2076SOL O 0.507 0.725 0.129\n 2076SOL H 0.514 0.746 0.133\n 2076SOL H 0.523 0.719 0.124\n 2077SOL O 0.269 0.201 0.958\n 2077SOL H 0.279 0.201 0.965\n 2077SOL H 0.247 0.203 0.960\n 2078SOL O 0.777 0.882 0.994\n 2078SOL H 0.762 0.897 0.991\n 2078SOL H 0.771 0.859 0.993\n 2079SOL O 0.127 0.191 0.851\n 2079SOL H 0.146 0.195 0.856\n 2079SOL H 0.122 0.167 0.852\n 2080SOL O 0.117 0.840 0.926\n 2080SOL H 0.107 0.861 0.924\n 2080SOL H 0.116 0.827 0.919\n 2081SOL O 0.331 0.615 0.092\n 2081SOL H 0.316 0.631 0.095\n 2081SOL H 0.331 0.595 0.096\n 2082SOL O 0.216 0.711 0.965\n 2082SOL H 0.239 0.713 0.966\n 2082SOL H 0.207 0.704 0.972\n 2083SOL O 0.891 0.710 0.923\n 2083SOL H 0.907 0.701 0.917\n 2083SOL H 0.896 0.734 0.923\n 2084SOL O 0.792 0.490 0.899\n 2084SOL H 0.796 0.471 0.904\n 2084SOL H 0.781 0.483 0.893\n 2085SOL O 0.850 0.168 0.954\n 2085SOL H 0.852 0.159 0.947\n 2085SOL H 0.839 0.189 0.953\n 2086SOL O 0.506 0.050 0.092\n 2086SOL H 0.521 0.053 0.086\n 2086SOL H 0.497 0.072 0.094\n 2087SOL O 0.971 0.558 0.031\n 2087SOL H 0.975 0.581 0.030\n 2087SOL H 0.993 0.549 0.032\n 2088SOL O 0.679 0.248 0.872\n 2088SOL H 0.695 0.235 0.875\n 2088SOL H 0.688 0.268 0.869\n 2089SOL O 0.534 0.854 0.979\n 2089SOL H 0.553 0.855 0.974\n 2089SOL H 0.532 0.877 0.981\n 2090SOL O 0.124 0.448 0.967\n 2090SOL H 0.107 0.431 0.966\n 2090SOL H 0.132 0.455 0.959\n 2091SOL O 0.410 0.853 0.987\n 2091SOL H 0.425 0.834 0.990\n 2091SOL H 0.392 0.840 0.984\n 2092SOL O 0.402 0.709 0.139\n 2092SOL H 0.401 0.728 0.144\n 2092SOL H 0.380 0.703 0.137\n 2093SOL O 0.624 0.011 0.056\n 2093SOL H 0.637 0.029 0.059\n 2093SOL H 0.610 0.010 0.063\n 2094SOL O 0.876 0.986 0.111\n 2094SOL H 0.898 0.983 0.114\n 2094SOL H 0.877 0.987 0.103\n 2095SOL O 0.352 0.599 0.158\n 2095SOL H 0.358 0.604 0.150\n 2095SOL H 0.336 0.582 0.158\n 2096SOL O 0.076 0.776 0.855\n 2096SOL H 0.096 0.787 0.857\n 2096SOL H 0.066 0.773 0.862\n 2097SOL O 0.631 0.057 0.010\n 2097SOL H 0.624 0.067 0.017\n 2097SOL H 0.610 0.048 0.008\n 2098SOL O 0.398 0.552 0.839\n 2098SOL H 0.403 0.560 0.846\n 2098SOL H 0.382 0.566 0.836\n 2099SOL O 0.428 0.079 0.909\n 2099SOL H 0.415 0.060 0.911\n 2099SOL H 0.433 0.079 0.901\n 2100SOL O 0.445 0.420 0.954\n 2100SOL H 0.437 0.423 0.962\n 2100SOL H 0.456 0.440 0.952\n 2101SOL O 0.102 0.380 0.906\n 2101SOL H 0.109 0.402 0.909\n 2101SOL H 0.078 0.383 0.905\n 2102SOL O 0.626 0.857 0.930\n 2102SOL H 0.627 0.880 0.932\n 2102SOL H 0.602 0.853 0.930\n 2103SOL O 0.248 0.367 0.017\n 2103SOL H 0.249 0.362 0.009\n 2103SOL H 0.269 0.377 0.020\n 2104SOL O 0.186 0.176 0.093\n 2104SOL H 0.202 0.178 0.099\n 2104SOL H 0.166 0.187 0.094\n 2105SOL O 0.291 0.945 0.858\n 2105SOL H 0.302 0.944 0.851\n 2105SOL H 0.306 0.962 0.861\n 2106SOL O 0.219 0.776 0.022\n 2106SOL H 0.197 0.777 0.025\n 2106SOL H 0.216 0.755 0.018\n 2107SOL O 0.390 0.924 0.021\n 2107SOL H 0.369 0.914 0.022\n 2107SOL H 0.385 0.947 0.023\n 2108SOL O 0.067 0.693 0.073\n 2108SOL H 0.068 0.710 0.079\n 2108SOL H 0.069 0.705 0.066\n 2109SOL O 0.115 0.329 0.108\n 2109SOL H 0.096 0.331 0.112\n 2109SOL H 0.108 0.328 0.100\n 2110SOL O 0.436 0.589 0.025\n 2110SOL H 0.436 0.586 0.033\n 2110SOL H 0.439 0.568 0.022\n 2111SOL O 0.791 0.463 0.083\n 2111SOL H 0.772 0.456 0.087\n 2111SOL H 0.785 0.486 0.083\n 2112SOL O 0.041 0.798 0.924\n 2112SOL H 0.027 0.806 0.930\n 2112SOL H 0.056 0.783 0.927\n 2113SOL O 0.367 0.529 0.040\n 2113SOL H 0.391 0.529 0.039\n 2113SOL H 0.355 0.523 0.033\n 2114SOL O 0.699 0.488 0.847\n 2114SOL H 0.706 0.504 0.842\n 2114SOL H 0.677 0.481 0.844\n 2115SOL O 0.576 0.588 0.902\n 2115SOL H 0.557 0.573 0.903\n 2115SOL H 0.592 0.571 0.901\n 2116SOL O 0.479 0.018 0.044\n 2116SOL H 0.491 -0.002 0.044\n 2116SOL H 0.493 0.030 0.039\n 2117SOL O 0.533 0.841 0.040\n 2117SOL H 0.535 0.842 0.048\n 2117SOL H 0.554 0.843 0.038\n 2118SOL O 0.353 0.236 0.091\n 2118SOL H 0.340 0.218 0.094\n 2118SOL H 0.364 0.244 0.098\n 2119SOL O 0.091 0.272 0.848\n 2119SOL H 0.074 0.257 0.846\n 2119SOL H 0.101 0.281 0.841\n 2120SOL O 0.619 0.515 0.860\n 2120SOL H 0.602 0.519 0.866\n 2120SOL H 0.633 0.534 0.861\n 2121SOL O 0.253 0.323 0.855\n 2121SOL H 0.269 0.338 0.857\n 2121SOL H 0.254 0.304 0.860\n 2122SOL O 0.987 0.287 0.893\n 2122SOL H 1.003 0.291 0.887\n 2122SOL H 0.987 0.263 0.893\n 2123SOL O 0.290 0.751 0.134\n 2123SOL H 0.295 0.757 0.142\n 2123SOL H 0.267 0.754 0.134\n 2124SOL O 0.446 0.643 0.875\n 2124SOL H 0.465 0.655 0.873\n 2124SOL H 0.436 0.632 0.869\n 2125SOL O 0.233 0.709 0.149\n 2125SOL H 0.213 0.698 0.151\n 2125SOL H 0.225 0.728 0.145\n 2126SOL O 0.051 0.347 0.935\n 2126SOL H 0.028 0.344 0.935\n 2126SOL H 0.061 0.336 0.929\n 2127SOL O 0.156 0.986 0.075\n 2127SOL H 0.162 1.009 0.076\n 2127SOL H 0.174 0.977 0.071\n 2128SOL O 0.695 0.470 0.131\n 2128SOL H 0.713 0.485 0.129\n 2128SOL H 0.690 0.454 0.126\n 2129SOL O 0.740 0.517 0.134\n 2129SOL H 0.736 0.525 0.126\n 2129SOL H 0.753 0.534 0.137\n 2130SOL O 0.324 0.863 0.119\n 2130SOL H 0.323 0.840 0.120\n 2130SOL H 0.303 0.869 0.122\n 2131SOL O 0.882 0.942 0.140\n 2131SOL H 0.899 0.953 0.135\n 2131SOL H 0.863 0.957 0.139\n 2132SOL O 0.885 0.721 0.062\n 2132SOL H 0.904 0.713 0.066\n 2132SOL H 0.884 0.707 0.056\n 2133SOL O 0.750 0.583 0.027\n 2133SOL H 0.763 0.585 0.020\n 2133SOL H 0.741 0.560 0.027\n 2134SOL O 0.625 0.882 0.888\n 2134SOL H 0.636 0.862 0.886\n 2134SOL H 0.639 0.896 0.892\n 2135SOL O 0.591 0.418 0.875\n 2135SOL H 0.606 0.435 0.877\n 2135SOL H 0.580 0.415 0.882\n 2136SOL O 0.324 0.644 0.905\n 2136SOL H 0.340 0.642 0.911\n 2136SOL H 0.313 0.664 0.908\n 2137SOL O 0.560 0.143 0.972\n 2137SOL H 0.579 0.132 0.968\n 2137SOL H 0.557 0.133 0.979\n 2138SOL O 0.917 1.002 0.956\n 2138SOL H 0.906 1.002 0.962\n 2138SOL H 0.927 0.980 0.955\n 2139SOL O 0.761 0.362 0.067\n 2139SOL H 0.764 0.375 0.060\n 2139SOL H 0.759 0.377 0.073\n 2140SOL O 0.017 0.685 0.938\n 2140SOL H 0.012 0.702 0.932\n 2140SOL H 0.018 0.696 0.945\n 2141SOL O 0.409 0.077 0.158\n 2141SOL H 0.392 0.090 0.160\n 2141SOL H 0.430 0.089 0.160\n 2142SOL O 0.193 0.169 0.023\n 2142SOL H 0.203 0.149 0.026\n 2142SOL H 0.175 0.175 0.028\n 2143SOL O 0.952 0.411 0.118\n 2143SOL H 0.944 0.410 0.125\n 2143SOL H 0.972 0.422 0.118\n 2144SOL O 0.887 0.135 0.025\n 2144SOL H 0.888 0.154 0.020\n 2144SOL H 0.867 0.135 0.029\n 2145SOL O 0.194 0.783 0.053\n 2145SOL H 0.183 0.774 0.046\n 2145SOL H 0.217 0.775 0.053\n 2146SOL O 0.941 0.813 0.052\n 2146SOL H 0.960 0.823 0.055\n 2146SOL H 0.922 0.826 0.055\n 2147SOL O 0.270 0.073 0.960\n 2147SOL H 0.254 0.060 0.964\n 2147SOL H 0.292 0.071 0.963\n 2148SOL O 0.700 1.001 0.966\n 2148SOL H 0.680 1.014 0.965\n 2148SOL H 0.692 0.977 0.965\n 2149SOL O 0.891 0.646 0.042\n 2149SOL H 0.879 0.631 0.037\n 2149SOL H 0.876 0.667 0.042\n 2150SOL O 0.306 0.823 0.895\n 2150SOL H 0.298 0.832 0.888\n 2150SOL H 0.290 0.823 0.901\n 2151SOL O 0.187 0.521 0.105\n 2151SOL H 0.189 0.502 0.100\n 2151SOL H 0.182 0.514 0.112\n 2152SOL O 0.461 0.788 0.936\n 2152SOL H 0.462 0.772 0.930\n 2152SOL H 0.447 0.806 0.933\n 2153SOL O 0.443 0.978 0.011\n 2153SOL H 0.447 0.954 0.010\n 2153SOL H 0.458 0.983 0.017\n 2154SOL O 0.424 0.776 0.038\n 2154SOL H 0.448 0.778 0.038\n 2154SOL H 0.417 0.790 0.032\n 2155SOL O 0.616 0.086 0.930\n 2155SOL H 0.617 0.101 0.937\n 2155SOL H 0.597 0.073 0.931\n 2156SOL O 0.368 0.677 0.003\n 2156SOL H 0.361 0.654 0.002\n 2156SOL H 0.375 0.682 -0.004\n 2157SOL O 0.919 0.302 0.093\n 2157SOL H 0.926 0.293 0.100\n 2157SOL H 0.903 0.319 0.095\n 2158SOL O 0.163 0.356 0.994\n 2158SOL H 0.170 0.369 0.987\n 2158SOL H 0.166 0.372 1.000\n 2159SOL O 0.625 0.312 0.890\n 2159SOL H 0.633 0.334 0.890\n 2159SOL H 0.604 0.312 0.886\n 2160SOL O 0.822 0.985 0.140\n 2160SOL H 0.812 0.991 0.147\n 2160SOL H 0.806 0.982 0.134\n 2161SOL O 0.988 0.626 0.942\n 2161SOL H 0.998 0.648 0.940\n 2161SOL H 1.000 0.618 0.949\n 2162SOL O 0.415 0.846 0.080\n 2162SOL H 0.438 0.841 0.082\n 2162SOL H 0.402 0.828 0.083\n 2163SOL O 0.093 0.766 0.997\n 2163SOL H 0.081 0.749 1.000\n 2163SOL H 0.081 0.786 0.999\n 2164SOL O 0.563 0.242 0.053\n 2164SOL H 0.571 0.263 0.054\n 2164SOL H 0.551 0.239 0.059\n 2165SOL O 0.181 0.483 0.866\n 2165SOL H 0.194 0.500 0.863\n 2165SOL H 0.159 0.492 0.866\n 2166SOL O 0.881 0.347 0.986\n 2166SOL H 0.893 0.353 0.979\n 2166SOL H 0.894 0.352 0.992\n 2167SOL O 0.904 0.651 0.857\n 2167SOL H 0.907 0.637 0.851\n 2167SOL H 0.887 0.644 0.863\n 2168SOL O 0.740 0.257 0.923\n 2168SOL H 0.748 0.242 0.918\n 2168SOL H 0.759 0.272 0.923\n 2169SOL O 0.402 0.887 0.861\n 2169SOL H 0.418 0.874 0.856\n 2169SOL H 0.381 0.882 0.858\n 2170SOL O 0.235 0.202 0.896\n 2170SOL H 0.215 0.197 0.900\n 2170SOL H 0.229 0.220 0.892\n 2171SOL O 0.664 0.602 0.955\n 2171SOL H 0.657 0.616 0.960\n 2171SOL H 0.647 0.597 0.949\n 2172SOL O 0.499 0.900 0.897\n 2172SOL H 0.512 0.896 0.903\n 2172SOL H 0.512 0.896 0.890\n 2173SOL O 0.103 0.636 0.880\n 2173SOL H 0.116 0.635 0.873\n 2173SOL H 0.090 0.656 0.881\n 2174SOL O 0.365 0.277 0.003\n 2174SOL H 0.385 0.274 0.007\n 2174SOL H 0.355 0.256 0.000\n 2175SOL O 0.785 0.089 0.155\n 2175SOL H 0.794 0.093 0.147\n 2175SOL H 0.800 0.072 0.157\n 2176SOL O 0.967 0.801 0.843\n 2176SOL H 0.986 0.811 0.847\n 2176SOL H 0.960 0.780 0.847\n 2177SOL O 0.467 0.757 0.061\n 2177SOL H 0.477 0.763 0.054\n 2177SOL H 0.453 0.776 0.062\n 2178SOL O 0.996 0.224 0.009\n 2178SOL H 0.976 0.223 0.012\n 2178SOL H 1.010 0.235 0.014\n 2179SOL O 0.422 0.420 0.088\n 2179SOL H 0.427 0.398 0.089\n 2179SOL H 0.439 0.435 0.091\n 2180SOL O 0.112 0.982 0.028\n 2180SOL H 0.110 0.963 0.033\n 2180SOL H 0.135 0.985 0.026\n 2181SOL O 0.237 0.730 0.112\n 2181SOL H 0.259 0.728 0.115\n 2181SOL H 0.234 0.753 0.111\n 2182SOL O 0.125 0.073 0.917\n 2182SOL H 0.141 0.090 0.916\n 2182SOL H 0.118 0.067 0.909\n 2183SOL O 0.310 0.384 0.159\n 2183SOL H 0.306 0.361 0.162\n 2183SOL H 0.298 0.384 0.153\n 2184SOL O 0.435 0.186 0.849\n 2184SOL H 0.416 0.179 0.845\n 2184SOL H 0.440 0.170 0.854\n 2185SOL O 0.587 0.391 0.076\n 2185SOL H 0.576 0.378 0.082\n 2185SOL H 0.582 0.414 0.077\n 2186SOL O 0.186 0.708 0.054\n 2186SOL H 0.205 0.700 0.051\n 2186SOL H 0.195 0.730 0.056\n 2187SOL O 0.757 0.797 0.925\n 2187SOL H 0.737 0.788 0.927\n 2187SOL H 0.760 0.798 0.917\n 2188SOL O 0.371 0.395 0.923\n 2188SOL H 0.368 0.417 0.920\n 2188SOL H 0.394 0.395 0.926\n 2189SOL O 0.645 -0.005 0.022\n 2189SOL H 0.647 0.016 0.018\n 2189SOL H 0.664 -0.009 0.026\n 2190SOL O 0.157 0.295 0.894\n 2190SOL H 0.145 0.273 0.893\n 2190SOL H 0.161 0.296 0.902\n 2191SOL O 0.459 0.814 0.110\n 2191SOL H 0.453 0.817 0.103\n 2191SOL H 0.439 0.804 0.114\n 2192SOL O 0.150 0.960 0.126\n 2192SOL H 0.142 0.982 0.124\n 2192SOL H 0.170 0.960 0.130\n 2193SOL O 0.575 0.712 0.897\n 2193SOL H 0.597 0.721 0.896\n 2193SOL H 0.559 0.729 0.895\n 2194SOL O 0.735 0.213 0.005\n 2194SOL H 0.734 0.226 -0.002\n 2194SOL H 0.712 0.209 0.007\n 2195SOL O 0.066 1.004 0.165\n 2195SOL H 0.058 0.982 0.165\n 2195SOL H 0.072 1.006 0.157\n 2196SOL O 0.200 0.775 0.840\n 2196SOL H 0.188 0.782 0.846\n 2196SOL H 0.183 0.767 0.836\n 2197SOL O 0.813 0.259 0.120\n 2197SOL H 0.810 0.254 0.112\n 2197SOL H 0.791 0.256 0.124\n 2198SOL O 0.374 0.057 0.858\n 2198SOL H 0.394 0.045 0.859\n 2198SOL H 0.362 0.061 0.864\n 2199SOL O 0.364 0.680 0.921\n 2199SOL H 0.366 0.694 0.915\n 2199SOL H 0.384 0.668 0.923\n 2200SOL O 0.132 0.786 0.069\n 2200SOL H 0.115 0.788 0.064\n 2200SOL H 0.153 0.782 0.066\n 2201SOL O 0.468 0.371 0.025\n 2201SOL H 0.475 0.386 0.031\n 2201SOL H 0.478 0.376 0.019\n 2202SOL O 0.593 0.919 0.112\n 2202SOL H 0.570 0.928 0.112\n 2202SOL H 0.604 0.937 0.108\n 2203SOL O 0.572 1.006 0.074\n 2203SOL H 0.579 1.000 0.081\n 2203SOL H 0.563 0.987 0.071\n 2204SOL O 0.443 0.031 0.138\n 2204SOL H 0.419 0.032 0.137\n 2204SOL H 0.450 0.022 0.131\n 2205SOL O 0.859 0.912 0.049\n 2205SOL H 0.857 0.900 0.056\n 2205SOL H 0.856 0.894 0.044\n 2206SOL O 0.056 0.393 0.838\n 2206SOL H 0.058 0.416 0.836\n 2206SOL H 0.078 0.384 0.838\n 2207SOL O 0.086 0.926 0.146\n 2207SOL H 0.108 0.937 0.147\n 2207SOL H 0.084 0.920 0.139\n 2208SOL O 0.578 0.449 0.913\n 2208SOL H 0.558 0.457 0.909\n 2208SOL H 0.594 0.437 0.908\n 2209SOL O 0.757 0.148 0.160\n 2209SOL H 0.763 0.127 0.157\n 2209SOL H 0.770 0.165 0.156\n 2210SOL O 0.962 0.155 0.097\n 2210SOL H 0.970 0.169 0.103\n 2210SOL H 0.953 0.168 0.092\n 2211SOL O 0.508 0.835 0.125\n 2211SOL H 0.493 0.829 0.119\n 2211SOL H 0.501 0.859 0.125\n 2212SOL O 0.152 0.908 0.044\n 2212SOL H 0.166 0.922 0.049\n 2212SOL H 0.157 0.884 0.045\n 2213SOL O 0.368 0.008 0.061\n 2213SOL H 0.373 -0.015 0.058\n 2213SOL H 0.348 0.014 0.057\n 2214SOL O 0.150 0.200 0.983\n 2214SOL H 0.168 0.202 0.988\n 2214SOL H 0.153 0.176 0.981\n 2215SOL O 1.003 0.515 0.928\n 2215SOL H 0.992 0.494 0.928\n 2215SOL H 0.988 0.532 0.928\n 2216SOL O 0.341 0.413 0.896\n 2216SOL H 0.333 0.404 0.903\n 2216SOL H 0.324 0.416 0.890\n 2217SOL O 0.804 0.323 0.124\n 2217SOL H 0.788 0.338 0.121\n 2217SOL H 0.801 0.301 0.123\n 2218SOL O 0.737 0.792 0.083\n 2218SOL H 0.733 0.801 0.090\n 2218SOL H 0.747 0.771 0.085\n 2219SOL O 0.258 0.631 0.966\n 2219SOL H 0.251 0.615 0.960\n 2219SOL H 0.238 0.636 0.969\n 2220SOL O 0.576 0.722 0.154\n 2220SOL H 0.595 0.710 0.158\n 2220SOL H 0.566 0.705 0.149\n 2221SOL O 0.710 0.610 0.996\n 2221SOL H 0.724 0.601 0.990\n 2221SOL H 0.687 0.601 0.995\n 2222SOL O 0.973 0.051 0.041\n 2222SOL H 0.968 0.031 0.038\n 2222SOL H 0.973 0.066 0.035\n 2223SOL O 0.072 0.932 0.851\n 2223SOL H 0.064 0.929 0.844\n 2223SOL H 0.062 0.954 0.854\n 2224SOL O 0.761 0.505 0.862\n 2224SOL H 0.765 0.520 0.868\n 2224SOL H 0.738 0.499 0.864\n 2225SOL O 0.180 0.068 0.104\n 2225SOL H 0.174 0.065 0.096\n 2225SOL H 0.203 0.068 0.105';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol6.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell6(){var cell=ChemDoodle.readCIF(Fmol, $("Mol6x").value, $("Mol6y").value, $("Mol6z").value);Mol6.loadContent([cell.molecule], [cell.unitCell]);Mol6.repaint()}function setModel6(model){Mol6.specs.set3DRepresentation(model);Mol6.setupScene();Mol6.repaint()}function setProj6(yesPers){Mol6.specs.projectionPerspective_3D = yesPers;Mol6.setupScene();Mol6.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj6(true)">投影<input type="radio" name="group2" onclick="setProj6(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel6('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel6('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel6('Stick')">棍状<input type="radio" name="model" onclick="setModel6('Wireframe')">线框<input type="radio" name="model" onclick="setModel6('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.6</figurecaption></figure>
构建以Cl^-^为中心的板块, 盒子Z方向长度变为原来的3倍, 根据原子的最小Z值进行平移
getconf ClW2224.gro -c 1 -g slab -b 1f:1f:3f -zmin
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol7=new ChemDoodle.TransformCanvas3D('Mol-7', 650,400);Mol7.specs.atoms_resolution_3D = 15;Mol7.specs.bonds_resolution_3D = 15;Mol7.specs.shapes_color = '#fff';Mol7.specs.projectionPerspective_3D = false;Mol7.specs.set3DRepresentation('Ball and Stick');Mol7.specs.crystals_unitCellLineWidth = 1.5;Mol7.handle = null;Mol7.timeout = 15;Mol7.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol7.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol7.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol7.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol7.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224_Zmin=-2.02542\n 6673\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 121.573\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.500 0.500 0.667\n 2SOL O 0.732 0.045 0.648\n 2SOL H 0.726 0.033 0.641\n 2SOL H 0.737 0.068 0.645\n 3SOL O 0.432 0.391 0.599\n 3SOL H 0.442 0.370 0.597\n 3SOL H 0.435 0.393 0.607\n 4SOL O 0.390 0.916 0.813\n 4SOL H 0.373 0.918 0.807\n 4SOL H 0.381 0.908 0.820\n 5SOL O 0.469 0.597 0.572\n 5SOL H 0.483 0.580 0.574\n 5SOL H 0.480 0.602 0.565\n 6SOL O 0.740 0.965 0.574\n 6SOL H 0.738 0.975 0.567\n 6SOL H 0.755 0.946 0.572\n 7SOL O 0.578 0.755 0.683\n 7SOL H 0.557 0.743 0.684\n 7SOL H 0.596 0.739 0.684\n 8SOL O 0.451 0.926 0.632\n 8SOL H 0.453 0.935 0.640\n 8SOL H 0.428 0.923 0.630\n 9SOL O 0.714 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0.556\n 1798SOL H -0.005 0.673 0.559\n 1798SOL H 0.022 0.695 0.561\n 1799SOL O 0.748 0.078 0.512\n 1799SOL H 0.762 0.084 0.506\n 1799SOL H 0.725 0.080 0.511\n 1800SOL O 0.448 0.855 0.683\n 1800SOL H 0.440 0.872 0.678\n 1800SOL H 0.472 0.860 0.684\n 1801SOL O 0.377 0.202 0.789\n 1801SOL H 0.391 0.191 0.783\n 1801SOL H 0.357 0.190 0.789\n 1802SOL O 0.025 0.309 0.704\n 1802SOL H 0.046 0.307 0.708\n 1802SOL H 0.033 0.314 0.697\n 1803SOL O 0.280 0.019 0.588\n 1803SOL H 0.256 0.014 0.587\n 1803SOL H 0.281 0.040 0.591\n 1804SOL O 0.062 0.583 0.581\n 1804SOL H 0.063 0.579 0.573\n 1804SOL H 0.051 0.603 0.581\n 1805SOL O 0.172 0.586 0.677\n 1805SOL H 0.191 0.573 0.675\n 1805SOL H 0.163 0.589 0.669\n 1806SOL O 0.324 0.446 0.623\n 1806SOL H 0.322 0.460 0.630\n 1806SOL H 0.309 0.427 0.623\n 1807SOL O 0.222 0.956 0.737\n 1807SOL H 0.219 0.933 0.737\n 1807SOL H 0.225 0.954 0.745\n 1808SOL O 0.890 0.865 0.697\n 1808SOL H 0.908 0.854 0.693\n 1808SOL H 0.885 0.885 0.693\n 1809SOL O 0.824 0.852 0.758\n 1809SOL H 0.825 0.843 0.766\n 1809SOL H 0.824 0.877 0.759\n 1810SOL O 0.070 0.310 0.559\n 1810SOL H 0.061 0.332 0.561\n 1810SOL H 0.095 0.314 0.559\n 1811SOL O 1.005 0.345 0.541\n 1811SOL H 1.015 0.357 0.547\n 1811SOL H 0.980 0.346 0.542\n 1812SOL O 0.665 0.277 0.510\n 1812SOL H 0.666 0.293 0.515\n 1812SOL H 0.687 0.272 0.508\n 1813SOL O 0.061 0.260 0.629\n 1813SOL H 0.053 0.239 0.632\n 1813SOL H 0.077 0.263 0.636\n 1814SOL O 0.138 0.928 0.505\n 1814SOL H 0.128 0.933 0.512\n 1814SOL H 0.138 0.947 0.501\n 1815SOL O 0.934 0.021 0.601\n 1815SOL H 0.922 0.043 0.601\n 1815SOL H 0.932 0.013 0.608\n 1816SOL O 0.364 0.008 0.780\n 1816SOL H 0.363 0.013 0.788\n 1816SOL H 0.356 -0.015 0.779\n 1817SOL O 0.229 0.903 0.533\n 1817SOL H 0.217 0.901 0.540\n 1817SOL H 0.243 0.921 0.534\n 1818SOL O 0.033 0.520 0.615\n 1818SOL H 0.024 0.514 0.608\n 1818SOL H 0.046 0.540 0.613\n 1819SOL O 0.270 0.311 0.562\n 1819SOL H 0.267 0.334 0.562\n 1819SOL H 0.292 0.305 0.565\n 1820SOL O 0.893 0.425 0.597\n 1820SOL H 0.882 0.445 0.594\n 1820SOL H 0.879 0.417 0.603\n 1821SOL O 0.233 0.483 0.625\n 1821SOL H 0.225 0.496 0.619\n 1821SOL H 0.214 0.484 0.630\n 1822SOL O 0.973 0.790 0.696\n 1822SOL H 0.973 0.779 0.689\n 1822SOL H 0.966 0.775 0.702\n 1823SOL O 0.534 0.362 0.803\n 1823SOL H 0.551 0.364 0.797\n 1823SOL H 0.534 0.342 0.806\n 1824SOL O 0.367 0.861 0.763\n 1824SOL H 0.377 0.875 0.758\n 1824SOL H 0.374 0.869 0.770\n 1825SOL O 0.459 0.444 0.642\n 1825SOL H 0.481 0.435 0.642\n 1825SOL H 0.454 0.456 0.648\n 1826SOL O 0.631 0.812 0.563\n 1826SOL H 0.648 0.821 0.568\n 1826SOL H 0.609 0.820 0.566\n 1827SOL O 0.690 0.879 0.667\n 1827SOL H 0.696 0.861 0.672\n 1827SOL H 0.665 0.878 0.666\n 1828SOL O 0.339 0.935 0.771\n 1828SOL H 0.356 0.934 0.765\n 1828SOL H 0.336 0.914 0.774\n 1829SOL O 0.788 0.775 0.810\n 1829SOL H 0.796 0.759 0.815\n 1829SOL H 0.779 0.763 0.804\n 1830SOL O 0.956 0.396 0.707\n 1830SOL H 0.946 0.406 0.713\n 1830SOL H 0.964 0.373 0.708\n 1831SOL O 0.458 0.230 0.691\n 1831SOL H 0.461 0.207 0.692\n 1831SOL H 0.468 0.240 0.698\n 1832SOL O 0.170 0.247 0.798\n 1832SOL H 0.158 0.239 0.792\n 1832SOL H 0.159 0.266 0.802\n 1833SOL O 0.719 0.908 0.703\n 1833SOL H 0.716 0.903 0.695\n 1833SOL H 0.697 0.912 0.706\n 1834SOL O 0.639 0.035 0.628\n 1834SOL H 0.626 0.055 0.625\n 1834SOL H 0.625 0.017 0.627\n 1835SOL O 0.916 0.363 0.736\n 1835SOL H 0.903 0.348 0.732\n 1835SOL H 0.903 0.371 0.742\n 1836SOL O 0.561 0.915 0.748\n 1836SOL H 0.540 0.920 0.751\n 1836SOL H 0.564 0.893 0.749\n 1837SOL O 0.084 0.255 0.598\n 1837SOL H 0.104 0.256 0.602\n 1837SOL H 0.074 0.234 0.599\n 1838SOL O 0.940 0.891 0.550\n 1838SOL H 0.933 0.912 0.553\n 1838SOL H 0.937 0.892 0.542\n 1839SOL O 0.278 0.884 0.507\n 1839SOL H 0.282 0.906 0.504\n 1839SOL H 0.289 0.882 0.514\n 1840SOL O 0.028 0.465 0.650\n 1840SOL H 0.026 0.457 0.658\n 1840SOL H 0.007 0.477 0.650\n 1841SOL O 0.820 0.453 0.499\n 1841SOL H 0.797 0.453 0.496\n 1841SOL H 0.815 0.453 0.507\n 1842SOL O 0.051 0.934 0.830\n 1842SOL H 0.059 0.929 0.823\n 1842SOL H 0.028 0.937 0.829\n 1843SOL O 0.831 0.384 0.564\n 1843SOL H 0.818 0.402 0.568\n 1843SOL H 0.816 0.369 0.560\n 1844SOL O 0.562 0.435 0.642\n 1844SOL H 0.548 0.416 0.641\n 1844SOL H 0.548 0.452 0.644\n 1845SOL O 0.520 0.513 0.764\n 1845SOL H 0.521 0.522 0.771\n 1845SOL H 0.520 0.489 0.765\n 1846SOL O 1.004 0.058 0.592\n 1846SOL H 1.006 0.064 0.600\n 1846SOL H 0.981 0.065 0.590\n 1847SOL O 0.705 0.930 0.588\n 1847SOL H 0.713 0.916 0.594\n 1847SOL H 0.721 0.943 0.585\n 1848SOL O 0.742 0.475 0.550\n 1848SOL H 0.740 0.452 0.548\n 1848SOL H 0.724 0.477 0.555\n 1849SOL O 0.930 0.974 0.795\n 1849SOL H 0.948 0.987 0.798\n 1849SOL H 0.941 0.952 0.795\n 1850SOL O 0.203 0.308 0.610\n 1850SOL H 0.200 0.331 0.610\n 1850SOL H 0.222 0.305 0.606\n 1851SOL O 0.868 0.515 0.505\n 1851SOL H 0.875 0.513 0.513\n 1851SOL H 0.851 0.498 0.504\n 1852SOL O 0.940 0.434 0.668\n 1852SOL H 0.917 0.438 0.666\n 1852SOL H 0.938 0.410 0.670\n 1853SOL O 0.871 0.801 0.608\n 1853SOL H 0.851 0.788 0.609\n 1853SOL H 0.863 0.824 0.607\n 1854SOL O 0.975 0.565 0.822\n 1854SOL H 0.980 0.581 0.816\n 1854SOL H 0.991 0.547 0.822\n 1855SOL O 0.251 0.077 0.555\n 1855SOL H 0.263 0.098 0.554\n 1855SOL H 0.252 0.066 0.548\n 1856SOL O 0.404 0.966 0.829\n 1856SOL H 0.388 0.955 0.825\n 1856SOL H 0.400 0.969 0.836\n 1857SOL O 0.377 0.385 0.670\n 1857SOL H 0.354 0.382 0.667\n 1857SOL H 0.381 0.379 0.677\n 1858SOL O 0.169 0.045 0.712\n 1858SOL H 0.190 0.055 0.710\n 1858SOL H 0.153 0.055 0.707\n 1859SOL O 0.323 0.999 0.622\n 1859SOL H 0.301 0.993 0.619\n 1859SOL H 0.336 0.981 0.619\n 1860SOL O 0.453 0.943 0.801\n 1860SOL H 0.462 0.965 0.802\n 1860SOL H 0.444 0.934 0.808\n 1861SOL O 0.562 0.941 0.805\n 1861SOL H 0.576 0.921 0.805\n 1861SOL H 0.542 0.933 0.808\n 1862SOL O 0.397 0.789 0.760\n 1862SOL H 0.409 0.775 0.764\n 1862SOL H 0.387 0.805 0.765\n 1863SOL O 0.239 0.988 0.501\n 1863SOL H 0.249 1.001 0.506\n 1863SOL H 0.230 0.970 0.505\n 1864SOL O 0.232 0.399 0.544\n 1864SOL H 0.215 0.410 0.548\n 1864SOL H 0.230 0.377 0.546\n 1865SOL O 0.621 0.167 0.801\n 1865SOL H 0.625 0.167 0.809\n 1865SOL H 0.633 0.148 0.799\n 1866SOL O 0.854 0.708 0.521\n 1866SOL H 0.873 0.693 0.522\n 1866SOL H 0.863 0.730 0.520\n 1867SOL O 0.577 0.604 0.591\n 1867SOL H 0.599 0.597 0.593\n 1867SOL H 0.576 0.603 0.582\n 1868SOL O 0.480 0.691 0.565\n 1868SOL H 0.485 0.713 0.565\n 1868SOL H 0.456 0.690 0.563\n 1869SOL O 0.324 0.303 0.786\n 1869SOL H 0.320 0.299 0.793\n 1869SOL H 0.324 0.326 0.785\n 1870SOL O 0.277 0.476 0.562\n 1870SOL H 0.284 0.466 0.554\n 1870SOL H 0.265 0.459 0.566\n 1871SOL O 0.418 0.934 0.782\n 1871SOL H 0.432 0.940 0.787\n 1871SOL H 0.416 0.910 0.783\n 1872SOL O 0.149 0.771 0.772\n 1872SOL H 0.153 0.756 0.767\n 1872SOL H 0.136 0.789 0.769\n 1873SOL O 0.127 0.035 0.795\n 1873SOL H 0.147 0.047 0.794\n 1873SOL H 0.118 0.041 0.801\n 1874SOL O 0.269 0.080 0.658\n 1874SOL H 0.291 0.084 0.655\n 1874SOL H 0.273 0.066 0.665\n 1875SOL O 0.969 0.329 0.714\n 1875SOL H 0.990 0.321 0.710\n 1875SOL H 0.956 0.313 0.718\n 1876SOL O 0.550 0.510 0.590\n 1876SOL H 0.558 0.488 0.588\n 1876SOL H 0.569 0.522 0.593\n 1877SOL O 0.008 0.319 0.679\n 1877SOL H 0.021 0.299 0.676\n 1877SOL H 0.025 0.335 0.679\n 1878SOL O 0.205 0.131 0.512\n 1878SOL H 0.226 0.133 0.508\n 1878SOL H 0.204 0.146 0.518\n 1879SOL O 0.893 0.486 0.617\n 1879SOL H 0.906 0.477 0.623\n 1879SOL H 0.901 0.473 0.611\n 1880SOL O 0.856 0.189 0.762\n 1880SOL H 0.851 0.209 0.758\n 1880SOL H 0.873 0.198 0.767\n 1881SOL O 0.969 0.689 0.769\n 1881SOL H 0.988 0.704 0.770\n 1881SOL H 0.971 0.684 0.761\n 1882SOL O 0.815 0.761 0.611\n 1882SOL H 0.792 0.768 0.612\n 1882SOL H 0.816 0.741 0.607\n 1883SOL O 0.948 0.325 0.690\n 1883SOL H 0.967 0.315 0.687\n 1883SOL H 0.950 0.324 0.697\n 1884SOL O 0.456 0.218 0.725\n 1884SOL H 0.461 0.234 0.719\n 1884SOL H 0.443 0.229 0.731\n 1885SOL O 0.430 0.822 0.629\n 1885SOL H 0.449 0.837 0.630\n 1885SOL H 0.415 0.832 0.634\n 1886SOL O 0.171 0.667 0.691\n 1886SOL H 0.163 0.646 0.689\n 1886SOL H 0.185 0.665 0.697\n 1887SOL O 0.779 0.590 0.672\n 1887SOL H 0.782 0.572 0.667\n 1887SOL H 0.794 0.609 0.670\n 1888SOL O 0.676 0.897 0.814\n 1888SOL H 0.656 0.894 0.810\n 1888SOL H 0.688 0.916 0.810\n 1889SOL O 0.574 0.019 0.574\n 1889SOL H 0.563 -0.000 0.572\n 1889SOL H 0.564 0.025 0.581\n 1890SOL O 0.390 0.467 0.561\n 1890SOL H 0.389 0.488 0.566\n 1890SOL H 0.378 0.450 0.564\n 1891SOL O 0.520 0.404 0.733\n 1891SOL H 0.511 0.423 0.736\n 1891SOL H 0.537 0.395 0.737\n 1892SOL O 0.763 0.030 0.692\n 1892SOL H 0.762 0.013 0.687\n 1892SOL H 0.786 0.039 0.692\n 1893SOL O 0.135 0.734 0.829\n 1893SOL H 0.118 0.739 0.823\n 1893SOL H 0.126 0.734 0.836\n 1894SOL O 0.316 0.053 0.770\n 1894SOL H 0.298 0.057 0.776\n 1894SOL H 0.332 0.043 0.774\n 1895SOL O 0.799 0.051 0.547\n 1895SOL H 0.799 0.037 0.553\n 1895SOL H 0.779 0.065 0.548\n 1896SOL O 0.985 0.624 0.778\n 1896SOL H 1.007 0.621 0.781\n 1896SOL H 0.981 0.647 0.777\n 1897SOL O 0.286 0.353 0.761\n 1897SOL H 0.290 0.332 0.757\n 1897SOL H 0.296 0.369 0.756\n 1898SOL O 0.278 0.160 0.744\n 1898SOL H 0.298 0.155 0.740\n 1898SOL H 0.266 0.175 0.740\n 1899SOL O 0.229 0.547 0.529\n 1899SOL H 0.227 0.539 0.522\n 1899SOL H 0.252 0.544 0.531\n 1900SOL O 0.089 0.550 0.649\n 1900SOL H 0.111 0.559 0.651\n 1900SOL H 0.092 0.526 0.650\n 1901SOL O 0.212 0.041 0.608\n 1901SOL H 0.205 0.065 0.607\n 1901SOL H 0.208 0.027 0.601\n 1902SOL O 0.884 0.240 0.692\n 1902SOL H 0.868 0.233 0.697\n 1902SOL H 0.876 0.261 0.689\n 1903SOL O 0.742 0.143 0.608\n 1903SOL H 0.762 0.148 0.603\n 1903SOL H 0.747 0.150 0.615\n 1904SOL O 0.439 0.737 0.766\n 1904SOL H 0.439 0.724 0.760\n 1904SOL H 0.447 0.724 0.773\n 1905SOL O 0.293 0.672 0.662\n 1905SOL H 0.300 0.671 0.669\n 1905SOL H 0.308 0.688 0.658\n 1906SOL O 0.219 0.652 0.502\n 1906SOL H 0.198 0.663 0.501\n 1906SOL H 0.233 0.671 0.505\n 1907SOL O 0.228 0.487 0.700\n 1907SOL H 0.218 0.473 0.706\n 1907SOL H 0.233 0.508 0.704\n 1908SOL O 0.103 0.756 0.639\n 1908SOL H 0.086 0.764 0.644\n 1908SOL H 0.092 0.757 0.632\n 1909SOL O 0.619 0.837 0.791\n 1909SOL H 0.634 0.820 0.794\n 1909SOL H 0.608 0.830 0.784\n 1910SOL O 0.926 0.615 0.796\n 1910SOL H 0.910 0.612 0.802\n 1910SOL H 0.917 0.601 0.791\n 1911SOL O 0.138 0.285 0.623\n 1911SOL H 0.156 0.295 0.620\n 1911SOL H 0.119 0.298 0.622\n 1912SOL O 0.317 0.501 0.579\n 1912SOL H 0.304 0.487 0.574\n 1912SOL H 0.302 0.509 0.584\n 1913SOL O 0.133 0.238 0.551\n 1913SOL H 0.110 0.233 0.553\n 1913SOL H 0.142 0.215 0.552\n 1914SOL O 0.573 0.326 0.596\n 1914SOL H 0.572 0.341 0.602\n 1914SOL H 0.575 0.305 0.598\n 1915SOL O 0.422 0.448 0.664\n 1915SOL H 0.415 0.472 0.666\n 1915SOL H 0.406 0.436 0.669\n 1916SOL O 0.483 0.192 0.809\n 1916SOL H 0.480 0.180 0.802\n 1916SOL H 0.466 0.209 0.810\n 1917SOL O 0.747 0.790 0.542\n 1917SOL H 0.758 0.779 0.536\n 1917SOL H 0.763 0.807 0.544\n 1918SOL O 0.331 0.219 0.664\n 1918SOL H 0.333 0.221 0.655\n 1918SOL H 0.347 0.205 0.667\n 1919SOL O 0.111 0.325 0.539\n 1919SOL H 0.120 0.304 0.536\n 1919SOL H 0.090 0.324 0.541\n 1920SOL O 0.370 0.108 0.786\n 1920SOL H 0.384 0.097 0.781\n 1920SOL H 0.384 0.119 0.792\n 1921SOL O 0.068 0.349 0.679\n 1921SOL H 0.084 0.359 0.684\n 1921SOL H 0.077 0.358 0.672\n 1922SOL O 0.185 0.448 0.662\n 1922SOL H 0.182 0.437 0.669\n 1922SOL H 0.204 0.461 0.664\n 1923SOL O 0.853 0.249 0.825\n 1923SOL H 0.837 0.245 0.831\n 1923SOL H 0.850 0.232 0.820\n 1924SOL O 0.540 0.225 0.528\n 1924SOL H 0.531 0.232 0.535\n 1924SOL H 0.563 0.232 0.529\n 1925SOL O 0.284 0.735 0.629\n 1925SOL H 0.299 0.733 0.635\n 1925SOL H 0.292 0.718 0.624\n 1926SOL O 0.898 0.291 0.542\n 1926SOL H 0.888 0.307 0.547\n 1926SOL H 0.886 0.270 0.544\n 1927SOL O 0.241 0.321 0.632\n 1927SOL H 0.233 0.316 0.625\n 1927SOL H 0.258 0.336 0.630\n 1928SOL O 0.518 0.225 0.736\n 1928SOL H 0.495 0.227 0.733\n 1928SOL H 0.524 0.243 0.741\n 1929SOL O 0.665 0.225 0.647\n 1929SOL H 0.670 0.202 0.649\n 1929SOL H 0.644 0.232 0.650\n 1930SOL O 0.647 0.937 0.676\n 1930SOL H 0.644 0.956 0.681\n 1930SOL H 0.666 0.943 0.672\n 1931SOL O 0.394 0.962 0.519\n 1931SOL H 0.400 0.940 0.521\n 1931SOL H 0.407 0.976 0.523\n 1932SOL O 0.631 0.497 0.805\n 1932SOL H 0.637 0.517 0.809\n 1932SOL H 0.653 0.488 0.804\n 1933SOL O 0.311 0.532 0.823\n 1933SOL H 0.333 0.524 0.820\n 1933SOL H 0.312 0.526 0.831\n 1934SOL O 0.297 0.269 0.731\n 1934SOL H 0.314 0.252 0.732\n 1934SOL H 0.310 0.289 0.729\n 1935SOL O 0.803 0.382 0.830\n 1935SOL H 0.820 0.398 0.829\n 1935SOL H 0.786 0.387 0.825\n 1936SOL O 0.669 0.493 0.766\n 1936SOL H 0.646 0.492 0.764\n 1936SOL H 0.676 0.471 0.763\n 1937SOL O 0.665 0.528 0.595\n 1937SOL H 0.674 0.523 0.603\n 1937SOL H 0.662 0.552 0.596\n 1938SOL O 0.269 0.781 0.533\n 1938SOL H 0.284 0.781 0.526\n 1938SOL H 0.251 0.766 0.530\n 1939SOL O 0.912 0.453 0.748\n 1939SOL H 0.916 0.476 0.749\n 1939SOL H 0.930 0.443 0.744\n 1940SOL O -0.001 0.947 0.598\n 1940SOL H -0.005 0.955 0.591\n 1940SOL H 0.007 0.926 0.597\n 1941SOL O 0.860 0.549 0.705\n 1941SOL H 0.836 0.552 0.705\n 1941SOL H 0.864 0.545 0.712\n 1942SOL O 0.945 0.344 0.566\n 1942SOL H 0.952 0.323 0.563\n 1942SOL H 0.931 0.343 0.572\n 1943SOL O 0.009 0.192 0.586\n 1943SOL H 0.005 0.214 0.590\n 1943SOL H 0.028 0.184 0.589\n 1944SOL O 0.457 0.128 0.596\n 1944SOL H 0.444 0.116 0.590\n 1944SOL H 0.477 0.118 0.594\n 1945SOL O 0.674 0.946 0.544\n 1945SOL H 0.664 0.942 0.537\n 1945SOL H 0.662 0.963 0.547\n 1946SOL O 0.895 0.657 0.565\n 1946SOL H 0.893 0.681 0.563\n 1946SOL H 0.915 0.650 0.561\n 1947SOL O 0.050 0.126 0.520\n 1947SOL H 0.053 0.119 0.512\n 1947SOL H 0.038 0.147 0.519\n 1948SOL O 0.667 0.750 0.757\n 1948SOL H 0.648 0.736 0.758\n 1948SOL H 0.685 0.733 0.758\n 1949SOL O 0.084 0.314 0.752\n 1949SOL H 0.062 0.305 0.752\n 1949SOL H 0.099 0.297 0.750\n 1950SOL O 0.808 0.214 0.505\n 1950SOL H 0.813 0.216 0.512\n 1950SOL H 0.824 0.197 0.502\n 1951SOL O 0.224 0.782 0.752\n 1951SOL H 0.245 0.772 0.754\n 1951SOL H 0.219 0.800 0.758\n 1952SOL O 0.944 0.757 0.659\n 1952SOL H 0.940 0.734 0.659\n 1952SOL H 0.933 0.764 0.665\n 1953SOL O 0.907 0.783 0.568\n 1953SOL H 0.910 0.773 0.576\n 1953SOL H 0.894 0.801 0.568\n 1954SOL O 0.512 0.198 0.547\n 1954SOL H 0.535 0.191 0.547\n 1954SOL H 0.502 0.183 0.542\n 1955SOL O 0.154 0.918 0.624\n 1955SOL H 0.171 0.916 0.619\n 1955SOL H 0.144 0.896 0.625\n 1956SOL O 0.804 0.402 0.599\n 1956SOL H 0.783 0.396 0.603\n 1956SOL H 0.812 0.381 0.597\n 1957SOL O 0.199 0.116 0.715\n 1957SOL H 0.214 0.123 0.709\n 1957SOL H 0.189 0.137 0.718\n 1958SOL O 0.714 0.710 0.604\n 1958SOL H 0.709 0.727 0.610\n 1958SOL H 0.710 0.721 0.597\n 1959SOL O 0.735 0.190 0.781\n 1959SOL H 0.756 0.179 0.780\n 1959SOL H 0.720 0.173 0.783\n 1960SOL O 0.941 0.751 0.632\n 1960SOL H 0.963 0.756 0.635\n 1960SOL H 0.948 0.737 0.626\n 1961SOL O 0.558 0.860 0.669\n 1961SOL H 0.544 0.875 0.673\n 1961SOL H 0.545 0.840 0.667\n 1962SOL O 0.061 0.202 0.530\n 1962SOL H 0.048 0.221 0.532\n 1962SOL H 0.076 0.208 0.525\n 1963SOL O 0.059 0.611 0.705\n 1963SOL H 0.071 0.632 0.704\n 1963SOL H 0.073 0.604 0.711\n 1964SOL O 0.665 0.238 0.620\n 1964SOL H 0.669 0.218 0.624\n 1964SOL H 0.681 0.236 0.614\n 1965SOL O 0.134 0.704 0.804\n 1965SOL H 0.139 0.727 0.802\n 1965SOL H 0.112 0.705 0.807\n 1966SOL O 0.715 0.563 0.569\n 1966SOL H 0.738 0.566 0.566\n 1966SOL H 0.707 0.544 0.566\n 1967SOL O 0.116 0.181 0.815\n 1967SOL H 0.124 0.195 0.821\n 1967SOL H 0.096 0.174 0.818\n 1968SOL O 0.321 0.330 0.733\n 1968SOL H 0.310 0.345 0.727\n 1968SOL H 0.344 0.330 0.730\n 1969SOL O 0.375 0.050 0.800\n 1969SOL H 0.365 0.047 0.807\n 1969SOL H 0.368 0.072 0.798\n 1970SOL O 0.086 0.132 0.585\n 1970SOL H 0.099 0.111 0.584\n 1970SOL H 0.093 0.141 0.592\n 1971SOL O 0.369 0.828 0.502\n 1971SOL H 0.353 0.813 0.499\n 1971SOL H 0.384 0.815 0.507\n 1972SOL O 0.904 0.210 0.777\n 1972SOL H 0.899 0.195 0.783\n 1972SOL H 0.929 0.210 0.777\n 1973SOL O 0.701 0.987 0.702\n 1973SOL H 0.701 1.009 0.704\n 1973SOL H 0.698 0.973 0.708\n 1974SOL O 0.063 0.830 0.672\n 1974SOL H 0.081 0.846 0.672\n 1974SOL H 0.046 0.835 0.677\n 1975SOL O 0.806 0.716 0.821\n 1975SOL H 0.806 0.702 0.815\n 1975SOL H 0.828 0.714 0.824\n 1976SOL O 0.525 0.111 0.592\n 1976SOL H 0.533 0.130 0.597\n 1976SOL H 0.535 0.113 0.585\n 1977SOL O 0.580 0.315 0.663\n 1977SOL H 0.560 0.323 0.666\n 1977SOL H 0.589 0.333 0.658\n 1978SOL O 0.688 0.110 0.553\n 1978SOL H 0.668 0.118 0.551\n 1978SOL H 0.702 0.127 0.557\n 1979SOL O 0.528 0.250 0.789\n 1979SOL H 0.514 0.267 0.793\n 1979SOL H 0.543 0.243 0.795\n 1980SOL O 0.354 0.300 0.518\n 1980SOL H 0.342 0.318 0.521\n 1980SOL H 0.354 0.307 0.510\n 1981SOL O 0.951 0.636 0.695\n 1981SOL H 0.931 0.642 0.699\n 1981SOL H 0.967 0.645 0.701\n 1982SOL O 0.164 0.382 0.725\n 1982SOL H 0.158 0.364 0.720\n 1982SOL H 0.184 0.378 0.728\n 1983SOL O 0.122 0.068 0.560\n 1983SOL H 0.118 0.049 0.556\n 1983SOL H 0.112 0.086 0.556\n 1984SOL O 0.306 0.540 0.665\n 1984SOL H 0.326 0.542 0.661\n 1984SOL H 0.288 0.529 0.662\n 1985SOL O 0.858 0.194 0.576\n 1985SOL H 0.850 0.209 0.581\n 1985SOL H 0.849 0.206 0.569\n 1986SOL O 0.416 0.075 0.704\n 1986SOL H 0.414 0.074 0.696\n 1986SOL H 0.422 0.053 0.706\n 1987SOL O 0.380 0.476 0.540\n 1987SOL H 0.377 0.464 0.546\n 1987SOL H 0.403 0.481 0.541\n 1988SOL O 0.070 0.632 0.631\n 1988SOL H 0.091 0.634 0.627\n 1988SOL H 0.079 0.635 0.638\n 1989SOL O 0.802 0.248 0.765\n 1989SOL H 0.807 0.259 0.759\n 1989SOL H 0.779 0.251 0.766\n 1990SOL O 0.584 0.283 0.813\n 1990SOL H 0.572 0.262 0.813\n 1990SOL H 0.569 0.298 0.817\n 1991SOL O 0.794 0.710 0.512\n 1991SOL H 0.813 0.706 0.516\n 1991SOL H 0.801 0.714 0.504\n 1992SOL O 0.067 0.462 0.833\n 1992SOL H 0.069 0.475 0.839\n 1992SOL H 0.078 0.474 0.827\n 1993SOL O 0.115 0.480 0.759\n 1993SOL H 0.096 0.465 0.758\n 1993SOL H 0.106 0.496 0.764\n 1994SOL O 0.862 0.114 0.806\n 1994SOL H 0.879 0.097 0.808\n 1994SOL H 0.845 0.102 0.809\n 1995SOL O 0.280 0.717 0.738\n 1995SOL H 0.304 0.717 0.739\n 1995SOL H 0.273 0.720 0.746\n 1996SOL O 0.056 0.590 0.540\n 1996SOL H 0.041 0.606 0.536\n 1996SOL H 0.075 0.602 0.543\n 1997SOL O 0.744 0.463 0.726\n 1997SOL H 0.752 0.441 0.724\n 1997SOL H 0.756 0.469 0.733\n 1998SOL O 0.947 0.417 0.732\n 1998SOL H 0.938 0.393 0.731\n 1998SOL H 0.972 0.416 0.732\n 1999SOL O 0.314 0.371 0.661\n 1999SOL H 0.300 0.350 0.661\n 1999SOL H 0.298 0.389 0.661\n 2000SOL O 0.952 0.749 0.717\n 2000SOL H 0.952 0.771 0.719\n 2000SOL H 0.929 0.748 0.714\n 2001SOL O 0.734 0.987 0.732\n 2001SOL H 0.740 0.975 0.739\n 2001SOL H 0.754 0.985 0.728\n 2002SOL O 0.870 0.800 0.832\n 2002SOL H 0.853 0.813 0.828\n 2002SOL H 0.891 0.811 0.830\n 2003SOL O 0.122 0.259 0.741\n 2003SOL H 0.139 0.258 0.735\n 2003SOL H 0.128 0.240 0.746\n 2004SOL O 0.197 0.069 0.678\n 2004SOL H 0.194 0.048 0.675\n 2004SOL H 0.199 0.083 0.672\n 2005SOL O 0.422 0.061 0.683\n 2005SOL H 0.415 0.042 0.679\n 2005SOL H 0.445 0.056 0.684\n 2006SOL O 0.145 0.055 0.751\n 2006SOL H 0.142 0.063 0.743\n 2006SOL H 0.122 0.050 0.753\n 2007SOL O 0.677 0.444 0.720\n 2007SOL H 0.666 0.459 0.716\n 2007SOL H 0.699 0.452 0.721\n 2008SOL O 0.971 0.418 0.614\n 2008SOL H 0.992 0.426 0.618\n 2008SOL H 0.968 0.425 0.607\n 2009SOL O 0.308 0.735 0.709\n 2009SOL H 0.332 0.743 0.707\n 2009SOL H 0.307 0.713 0.706\n 2010SOL O 0.102 0.569 0.522\n 2010SOL H 0.095 0.576 0.515\n 2010SOL H 0.087 0.576 0.528\n 2011SOL O 0.805 0.926 0.591\n 2011SOL H 0.826 0.933 0.588\n 2011SOL H 0.798 0.948 0.593\n 2012SOL O 0.975 0.244 0.594\n 2012SOL H 0.981 0.264 0.590\n 2012SOL H 0.960 0.232 0.590\n 2013SOL O 0.081 0.651 0.604\n 2013SOL H 0.084 0.659 0.597\n 2013SOL H 0.059 0.657 0.606\n 2014SOL O 0.924 0.859 0.503\n 2014SOL H 0.905 0.869 0.507\n 2014SOL H 0.935 0.842 0.507\n 2015SOL O 0.804 0.025 0.652\n 2015SOL H 0.794 0.005 0.654\n 2015SOL H 0.812 0.036 0.659\n 2016SOL O 0.521 0.458 0.567\n 2016SOL H 0.527 0.436 0.564\n 2016SOL H 0.510 0.468 0.560\n 2017SOL O 0.832 0.534 0.805\n 2017SOL H 0.843 0.553 0.807\n 2017SOL H 0.841 0.515 0.809\n 2018SOL O 0.637 0.429 0.569\n 2018SOL H 0.643 0.411 0.564\n 2018SOL H 0.658 0.432 0.573\n 2019SOL O 0.990 0.869 0.723\n 2019SOL H 0.984 0.879 0.716\n 2019SOL H 1.000 0.888 0.727\n 2020SOL O 0.859 0.408 0.616\n 2020SOL H 0.838 0.415 0.614\n 2020SOL H 0.863 0.384 0.615\n 2021SOL O 0.338 0.125 0.808\n 2021SOL H 0.344 0.117 0.815\n 2021SOL H 0.317 0.114 0.807\n 2022SOL O 0.317 0.276 0.706\n 2022SOL H 0.296 0.274 0.709\n 2022SOL H 0.324 0.256 0.702\n 2023SOL O 0.311 0.721 0.576\n 2023SOL H 0.292 0.721 0.571\n 2023SOL H 0.329 0.721 0.571\n 2024SOL O 0.599 0.945 0.545\n 2024SOL H 0.587 0.943 0.539\n 2024SOL H 0.608 0.924 0.547\n 2025SOL O 0.979 0.937 0.829\n 2025SOL H 0.960 0.951 0.829\n 2025SOL H 0.973 0.919 0.824\n 2026SOL O 0.840 0.021 0.517\n 2026SOL H 0.819 0.022 0.521\n 2026SOL H 0.849 0.042 0.517\n 2027SOL O 0.902 0.143 0.533\n 2027SOL H 0.909 0.132 0.540\n 2027SOL H 0.879 0.145 0.533\n 2028SOL O 0.854 0.461 0.721\n 2028SOL H 0.852 0.438 0.720\n 2028SOL H 0.868 0.469 0.715\n 2029SOL O 0.110 0.658 0.583\n 2029SOL H 0.097 0.638 0.582\n 2029SOL H 0.132 0.652 0.583\n 2030SOL O 0.347 0.372 0.705\n 2030SOL H 0.359 0.384 0.711\n 2030SOL H 0.363 0.367 0.700\n 2031SOL O 0.677 0.313 0.608\n 2031SOL H 0.690 0.292 0.607\n 2031SOL H 0.672 0.315 0.616\n 2032SOL O 0.960 0.728 0.541\n 2032SOL H 0.953 0.750 0.545\n 2032SOL H 0.980 0.723 0.546\n 2033SOL O 0.831 0.228 0.708\n 2033SOL H 0.848 0.221 0.713\n 2033SOL H 0.821 0.249 0.711\n 2034SOL O 0.830 0.119 0.703\n 2034SOL H 0.839 0.107 0.709\n 2034SOL H 0.820 0.099 0.699\n 2035SOL O 0.191 0.933 0.652\n 2035SOL H 0.183 0.910 0.651\n 2035SOL H 0.209 0.931 0.657\n 2036SOL O 0.907 0.284 0.720\n 2036SOL H 0.912 0.279 0.728\n 2036SOL H 0.890 0.302 0.720\n 2037SOL O 0.609 0.102 0.629\n 2037SOL H 0.623 0.112 0.624\n 2037SOL H 0.619 0.099 0.636\n 2038SOL O 0.848 0.695 0.708\n 2038SOL H 0.843 0.699 0.701\n 2038SOL H 0.827 0.691 0.712\n 2039SOL O 0.140 0.083 0.691\n 2039SOL H 0.158 0.081 0.686\n 2039SOL H 0.140 0.103 0.694\n 2040SOL O 0.055 0.561 0.742\n 2040SOL H 0.048 0.540 0.739\n 2040SOL H 0.054 0.576 0.736\n 2041SOL O 0.644 0.459 0.663\n 2041SOL H 0.623 0.470 0.662\n 2041SOL H 0.645 0.453 0.671\n 2042SOL O 0.734 0.161 0.718\n 2042SOL H 0.726 0.152 0.725\n 2042SOL H 0.754 0.174 0.720\n 2043SOL O 0.933 0.901 0.529\n 2043SOL H 0.935 0.924 0.528\n 2043SOL H 0.910 0.900 0.526\n 2044SOL O 0.826 0.054 0.693\n 2044SOL H 0.831 0.055 0.685\n 2044SOL H 0.841 0.043 0.698\n 2045SOL O 0.255 0.977 0.614\n 2045SOL H 0.243 0.971 0.620\n 2045SOL H 0.249 1.000 0.613\n 2046SOL O 0.208 0.665 0.613\n 2046SOL H 0.224 0.652 0.609\n 2046SOL H 0.219 0.670 0.619\n 2047SOL O 0.220 0.265 0.555\n 2047SOL H 0.238 0.277 0.557\n 2047SOL H 0.199 0.276 0.555\n 2048SOL O 0.275 0.262 0.648\n 2048SOL H 0.267 0.278 0.643\n 2048SOL H 0.291 0.248 0.645\n 2049SOL O 0.884 0.980 0.535\n 2049SOL H 0.873 1.002 0.537\n 2049SOL H 0.895 0.971 0.542\n 2050SOL O 0.801 0.953 0.734\n 2050SOL H 0.787 0.937 0.730\n 2050SOL H 0.818 0.960 0.729\n 2051SOL O 0.133 0.547 0.551\n 2051SOL H 0.112 0.547 0.556\n 2051SOL H 0.128 0.536 0.545\n 2052SOL O 0.995 0.281 0.825\n 2052SOL H 1.016 0.291 0.822\n 2052SOL H 0.978 0.291 0.821\n 2053SOL O 0.966 0.572 0.593\n 2053SOL H 0.947 0.569 0.598\n 2053SOL H 0.978 0.589 0.597\n 2054SOL O 0.869 0.591 0.812\n 2054SOL H 0.878 0.579 0.818\n 2054SOL H 0.852 0.603 0.815\n 2055SOL O 0.695 0.646 0.599\n 2055SOL H 0.716 0.639 0.595\n 2055SOL H 0.701 0.668 0.601\n 2056SOL O 0.135 0.775 0.800\n 2056SOL H 0.134 0.789 0.806\n 2056SOL H 0.119 0.777 0.794\n 2057SOL O 0.752 0.521 0.622\n 2057SOL H 0.770 0.536 0.622\n 2057SOL H 0.756 0.503 0.618\n 2058SOL O 0.929 0.477 0.574\n 2058SOL H 0.910 0.463 0.573\n 2058SOL H 0.933 0.485 0.567\n 2059SOL O 0.965 0.250 0.537\n 2059SOL H 0.963 0.229 0.534\n 2059SOL H 0.957 0.268 0.533\n 2060SOL O 0.457 0.938 0.750\n 2060SOL H 0.456 0.961 0.750\n 2060SOL H 0.470 0.927 0.744\n 2061SOL O 0.837 0.135 0.783\n 2061SOL H 0.857 0.130 0.778\n 2061SOL H 0.837 0.121 0.789\n 2062SOL O 0.715 0.215 0.703\n 2062SOL H 0.693 0.208 0.703\n 2062SOL H 0.719 0.200 0.709\n 2063SOL O 0.212 0.224 0.833\n 2063SOL H 0.215 0.208 0.828\n 2063SOL H 0.189 0.227 0.834\n 2064SOL O 0.747 0.832 0.516\n 2064SOL H 0.742 0.842 0.523\n 2064SOL H 0.764 0.844 0.512\n 2065SOL O 0.774 0.834 0.606\n 2065SOL H 0.775 0.824 0.614\n 2065SOL H 0.773 0.817 0.601\n 2066SOL O 0.592 0.934 0.706\n 2066SOL H 0.614 0.929 0.703\n 2066SOL H 0.587 0.957 0.704\n 2067SOL O 0.317 0.042 0.540\n 2067SOL H 0.324 0.019 0.538\n 2067SOL H 0.323 0.050 0.547\n 2068SOL O 0.761 0.711 0.670\n 2068SOL H 0.741 0.715 0.667\n 2068SOL H 0.757 0.688 0.671\n 2069SOL O 0.749 0.330 0.580\n 2069SOL H 0.749 0.345 0.586\n 2069SOL H 0.728 0.322 0.580\n 2070SOL O 0.412 0.340 0.550\n 2070SOL H 0.426 0.356 0.547\n 2070SOL H 0.418 0.336 0.557\n 2071SOL O 0.386 0.970 0.573\n 2071SOL H 0.372 0.975 0.580\n 2071SOL H 0.373 0.961 0.568\n 2072SOL O 0.697 0.732 0.823\n 2072SOL H 0.713 0.716 0.822\n 2072SOL H 0.709 0.752 0.824\n 2073SOL O 0.497 0.641 0.773\n 2073SOL H 0.503 0.665 0.773\n 2073SOL H 0.473 0.642 0.775\n 2074SOL O 0.581 0.452 0.744\n 2074SOL H 0.600 0.462 0.739\n 2074SOL H 0.560 0.459 0.741\n 2075SOL O 0.347 0.734 0.764\n 2075SOL H 0.335 0.736 0.771\n 2075SOL H 0.367 0.744 0.766\n 2076SOL O 0.507 0.725 0.796\n 2076SOL H 0.514 0.746 0.799\n 2076SOL H 0.523 0.719 0.791\n 2077SOL O 0.269 0.201 0.624\n 2077SOL H 0.279 0.201 0.631\n 2077SOL H 0.247 0.203 0.627\n 2078SOL O 0.777 0.882 0.660\n 2078SOL H 0.762 0.897 0.658\n 2078SOL H 0.771 0.859 0.660\n 2079SOL O 0.127 0.191 0.518\n 2079SOL H 0.146 0.195 0.522\n 2079SOL H 0.122 0.167 0.519\n 2080SOL O 0.117 0.840 0.593\n 2080SOL H 0.107 0.861 0.591\n 2080SOL H 0.116 0.827 0.586\n 2081SOL O 0.331 0.615 0.758\n 2081SOL H 0.316 0.631 0.762\n 2081SOL H 0.331 0.595 0.763\n 2082SOL O 0.216 0.711 0.631\n 2082SOL H 0.239 0.713 0.633\n 2082SOL H 0.207 0.704 0.638\n 2083SOL O 0.891 0.710 0.589\n 2083SOL H 0.907 0.701 0.584\n 2083SOL H 0.896 0.734 0.590\n 2084SOL O 0.792 0.490 0.566\n 2084SOL H 0.796 0.471 0.571\n 2084SOL H 0.781 0.483 0.559\n 2085SOL O 0.850 0.168 0.621\n 2085SOL H 0.852 0.159 0.614\n 2085SOL H 0.839 0.189 0.619\n 2086SOL O 0.506 0.050 0.759\n 2086SOL H 0.521 0.053 0.752\n 2086SOL H 0.497 0.072 0.761\n 2087SOL O 0.971 0.558 0.697\n 2087SOL H 0.975 0.581 0.696\n 2087SOL H 0.993 0.549 0.699\n 2088SOL O 0.679 0.248 0.539\n 2088SOL H 0.695 0.235 0.542\n 2088SOL H 0.688 0.268 0.535\n 2089SOL O 0.534 0.854 0.645\n 2089SOL H 0.553 0.855 0.641\n 2089SOL H 0.532 0.877 0.648\n 2090SOL O 0.124 0.448 0.634\n 2090SOL H 0.107 0.431 0.632\n 2090SOL H 0.132 0.455 0.626\n 2091SOL O 0.410 0.853 0.654\n 2091SOL H 0.425 0.834 0.657\n 2091SOL H 0.392 0.840 0.651\n 2092SOL O 0.402 0.709 0.805\n 2092SOL H 0.401 0.728 0.810\n 2092SOL H 0.380 0.703 0.803\n 2093SOL O 0.624 0.011 0.723\n 2093SOL H 0.637 0.029 0.726\n 2093SOL H 0.610 0.010 0.730\n 2094SOL O 0.876 0.986 0.778\n 2094SOL H 0.898 0.983 0.780\n 2094SOL H 0.877 0.987 0.770\n 2095SOL O 0.352 0.599 0.825\n 2095SOL H 0.358 0.604 0.817\n 2095SOL H 0.336 0.582 0.824\n 2096SOL O 0.076 0.776 0.521\n 2096SOL H 0.096 0.787 0.524\n 2096SOL H 0.066 0.773 0.529\n 2097SOL O 0.631 0.057 0.677\n 2097SOL H 0.624 0.067 0.684\n 2097SOL H 0.610 0.048 0.675\n 2098SOL O 0.398 0.552 0.506\n 2098SOL H 0.403 0.560 0.513\n 2098SOL H 0.382 0.566 0.503\n 2099SOL O 0.428 0.079 0.575\n 2099SOL H 0.415 0.060 0.577\n 2099SOL H 0.433 0.079 0.568\n 2100SOL O 0.445 0.420 0.621\n 2100SOL H 0.437 0.423 0.628\n 2100SOL H 0.456 0.440 0.619\n 2101SOL O 0.102 0.380 0.573\n 2101SOL H 0.109 0.402 0.575\n 2101SOL H 0.078 0.383 0.572\n 2102SOL O 0.626 0.857 0.597\n 2102SOL H 0.627 0.880 0.598\n 2102SOL H 0.602 0.853 0.597\n 2103SOL O 0.248 0.367 0.684\n 2103SOL H 0.249 0.362 0.676\n 2103SOL H 0.269 0.377 0.686\n 2104SOL O 0.186 0.176 0.759\n 2104SOL H 0.202 0.178 0.766\n 2104SOL H 0.166 0.187 0.761\n 2105SOL O 0.291 0.945 0.525\n 2105SOL H 0.302 0.944 0.518\n 2105SOL H 0.306 0.962 0.528\n 2106SOL O 0.219 0.776 0.688\n 2106SOL H 0.197 0.777 0.692\n 2106SOL H 0.216 0.755 0.684\n 2107SOL O 0.390 0.924 0.687\n 2107SOL H 0.369 0.914 0.689\n 2107SOL H 0.385 0.947 0.690\n 2108SOL O 0.067 0.693 0.740\n 2108SOL H 0.068 0.710 0.745\n 2108SOL H 0.069 0.705 0.733\n 2109SOL O 0.115 0.329 0.775\n 2109SOL H 0.096 0.331 0.779\n 2109SOL H 0.108 0.328 0.767\n 2110SOL O 0.436 0.589 0.692\n 2110SOL H 0.436 0.586 0.700\n 2110SOL H 0.439 0.568 0.688\n 2111SOL O 0.791 0.463 0.750\n 2111SOL H 0.772 0.456 0.753\n 2111SOL H 0.785 0.486 0.750\n 2112SOL O 0.041 0.798 0.591\n 2112SOL H 0.027 0.806 0.597\n 2112SOL H 0.056 0.783 0.594\n 2113SOL O 0.367 0.529 0.706\n 2113SOL H 0.391 0.529 0.706\n 2113SOL H 0.355 0.523 0.700\n 2114SOL O 0.699 0.488 0.514\n 2114SOL H 0.706 0.504 0.508\n 2114SOL H 0.677 0.481 0.511\n 2115SOL O 0.576 0.588 0.569\n 2115SOL H 0.557 0.573 0.570\n 2115SOL H 0.592 0.571 0.568\n 2116SOL O 0.479 0.018 0.711\n 2116SOL H 0.491 -0.002 0.711\n 2116SOL H 0.493 0.030 0.706\n 2117SOL O 0.533 0.841 0.707\n 2117SOL H 0.535 0.842 0.714\n 2117SOL H 0.554 0.843 0.704\n 2118SOL O 0.353 0.236 0.758\n 2118SOL H 0.340 0.218 0.760\n 2118SOL H 0.364 0.244 0.764\n 2119SOL O 0.091 0.272 0.514\n 2119SOL H 0.074 0.257 0.512\n 2119SOL H 0.101 0.281 0.508\n 2120SOL O 0.619 0.515 0.527\n 2120SOL H 0.602 0.519 0.532\n 2120SOL H 0.633 0.534 0.527\n 2121SOL O 0.253 0.323 0.521\n 2121SOL H 0.269 0.338 0.524\n 2121SOL H 0.254 0.304 0.527\n 2122SOL O 0.987 0.287 0.560\n 2122SOL H 1.003 0.291 0.553\n 2122SOL H 0.987 0.263 0.560\n 2123SOL O 0.290 0.751 0.801\n 2123SOL H 0.295 0.757 0.808\n 2123SOL H 0.267 0.754 0.800\n 2124SOL O 0.446 0.643 0.542\n 2124SOL H 0.465 0.655 0.540\n 2124SOL H 0.436 0.632 0.535\n 2125SOL O 0.233 0.709 0.816\n 2125SOL H 0.213 0.698 0.817\n 2125SOL H 0.225 0.728 0.812\n 2126SOL O 0.051 0.347 0.602\n 2126SOL H 0.028 0.344 0.601\n 2126SOL H 0.061 0.336 0.595\n 2127SOL O 0.156 0.986 0.742\n 2127SOL H 0.162 1.009 0.742\n 2127SOL H 0.174 0.977 0.737\n 2128SOL O 0.695 0.470 0.798\n 2128SOL H 0.713 0.485 0.796\n 2128SOL H 0.690 0.454 0.792\n 2129SOL O 0.740 0.517 0.800\n 2129SOL H 0.736 0.525 0.793\n 2129SOL H 0.753 0.534 0.803\n 2130SOL O 0.324 0.863 0.785\n 2130SOL H 0.323 0.840 0.787\n 2130SOL H 0.303 0.869 0.789\n 2131SOL O 0.882 0.942 0.806\n 2131SOL H 0.899 0.953 0.802\n 2131SOL H 0.863 0.957 0.805\n 2132SOL O 0.885 0.721 0.729\n 2132SOL H 0.904 0.713 0.733\n 2132SOL H 0.884 0.707 0.723\n 2133SOL O 0.750 0.583 0.694\n 2133SOL H 0.763 0.585 0.687\n 2133SOL H 0.741 0.560 0.693\n 2134SOL O 0.625 0.882 0.555\n 2134SOL H 0.636 0.862 0.552\n 2134SOL H 0.639 0.896 0.559\n 2135SOL O 0.591 0.418 0.542\n 2135SOL H 0.606 0.435 0.543\n 2135SOL H 0.580 0.415 0.549\n 2136SOL O 0.324 0.644 0.572\n 2136SOL H 0.340 0.642 0.577\n 2136SOL H 0.313 0.664 0.575\n 2137SOL O 0.560 0.143 0.638\n 2137SOL H 0.579 0.132 0.635\n 2137SOL H 0.557 0.133 0.646\n 2138SOL O 0.917 1.002 0.622\n 2138SOL H 0.906 1.002 0.629\n 2138SOL H 0.927 0.980 0.622\n 2139SOL O 0.761 0.362 0.733\n 2139SOL H 0.764 0.375 0.726\n 2139SOL H 0.759 0.377 0.739\n 2140SOL O 0.017 0.685 0.604\n 2140SOL H 0.012 0.702 0.599\n 2140SOL H 0.018 0.696 0.611\n 2141SOL O 0.409 0.077 0.824\n 2141SOL H 0.392 0.090 0.827\n 2141SOL H 0.430 0.089 0.826\n 2142SOL O 0.193 0.169 0.690\n 2142SOL H 0.203 0.149 0.693\n 2142SOL H 0.175 0.175 0.695\n 2143SOL O 0.952 0.411 0.785\n 2143SOL H 0.944 0.410 0.792\n 2143SOL H 0.972 0.422 0.785\n 2144SOL O 0.887 0.135 0.692\n 2144SOL H 0.888 0.154 0.687\n 2144SOL H 0.867 0.135 0.695\n 2145SOL O 0.194 0.783 0.720\n 2145SOL H 0.183 0.774 0.713\n 2145SOL H 0.217 0.775 0.720\n 2146SOL O 0.941 0.813 0.719\n 2146SOL H 0.960 0.823 0.722\n 2146SOL H 0.922 0.826 0.722\n 2147SOL O 0.270 0.073 0.626\n 2147SOL H 0.254 0.060 0.630\n 2147SOL H 0.292 0.071 0.629\n 2148SOL O 0.700 1.001 0.632\n 2148SOL H 0.680 1.014 0.631\n 2148SOL H 0.692 0.977 0.632\n 2149SOL O 0.891 0.646 0.709\n 2149SOL H 0.879 0.631 0.704\n 2149SOL H 0.876 0.667 0.708\n 2150SOL O 0.306 0.823 0.562\n 2150SOL H 0.298 0.832 0.555\n 2150SOL H 0.290 0.823 0.567\n 2151SOL O 0.187 0.521 0.771\n 2151SOL H 0.189 0.502 0.767\n 2151SOL H 0.182 0.514 0.778\n 2152SOL O 0.461 0.788 0.603\n 2152SOL H 0.462 0.772 0.597\n 2152SOL H 0.447 0.806 0.600\n 2153SOL O 0.443 0.978 0.677\n 2153SOL H 0.447 0.954 0.676\n 2153SOL H 0.458 0.983 0.684\n 2154SOL O 0.424 0.776 0.704\n 2154SOL H 0.448 0.778 0.704\n 2154SOL H 0.417 0.790 0.698\n 2155SOL O 0.616 0.086 0.597\n 2155SOL H 0.617 0.101 0.603\n 2155SOL H 0.597 0.073 0.597\n 2156SOL O 0.368 0.677 0.670\n 2156SOL H 0.361 0.654 0.668\n 2156SOL H 0.375 0.682 0.663\n 2157SOL O 0.919 0.302 0.759\n 2157SOL H 0.926 0.293 0.766\n 2157SOL H 0.903 0.319 0.761\n 2158SOL O 0.163 0.356 0.661\n 2158SOL H 0.170 0.369 0.654\n 2158SOL H 0.166 0.372 0.667\n 2159SOL O 0.625 0.312 0.557\n 2159SOL H 0.633 0.334 0.557\n 2159SOL H 0.604 0.312 0.553\n 2160SOL O 0.822 0.985 0.807\n 2160SOL H 0.812 0.991 0.814\n 2160SOL H 0.806 0.982 0.801\n 2161SOL O 0.988 0.626 0.609\n 2161SOL H 0.998 0.648 0.607\n 2161SOL H 1.000 0.618 0.615\n 2162SOL O 0.415 0.846 0.746\n 2162SOL H 0.438 0.841 0.748\n 2162SOL H 0.402 0.828 0.749\n 2163SOL O 0.093 0.766 0.664\n 2163SOL H 0.081 0.749 0.667\n 2163SOL H 0.081 0.786 0.666\n 2164SOL O 0.563 0.242 0.719\n 2164SOL H 0.571 0.263 0.721\n 2164SOL H 0.551 0.239 0.726\n 2165SOL O 0.181 0.483 0.533\n 2165SOL H 0.194 0.500 0.530\n 2165SOL H 0.159 0.492 0.532\n 2166SOL O 0.881 0.347 0.653\n 2166SOL H 0.893 0.353 0.646\n 2166SOL H 0.894 0.352 0.659\n 2167SOL O 0.904 0.651 0.524\n 2167SOL H 0.907 0.637 0.517\n 2167SOL H 0.887 0.644 0.529\n 2168SOL O 0.740 0.257 0.590\n 2168SOL H 0.748 0.242 0.585\n 2168SOL H 0.759 0.272 0.590\n 2169SOL O 0.402 0.887 0.527\n 2169SOL H 0.418 0.874 0.523\n 2169SOL H 0.381 0.882 0.524\n 2170SOL O 0.235 0.202 0.563\n 2170SOL H 0.215 0.197 0.566\n 2170SOL H 0.229 0.220 0.559\n 2171SOL O 0.664 0.602 0.621\n 2171SOL H 0.657 0.616 0.627\n 2171SOL H 0.647 0.597 0.616\n 2172SOL O 0.499 0.900 0.564\n 2172SOL H 0.512 0.896 0.570\n 2172SOL H 0.512 0.896 0.557\n 2173SOL O 0.103 0.636 0.547\n 2173SOL H 0.116 0.635 0.540\n 2173SOL H 0.090 0.656 0.547\n 2174SOL O 0.365 0.277 0.669\n 2174SOL H 0.385 0.274 0.673\n 2174SOL H 0.355 0.256 0.667\n 2175SOL O 0.785 0.089 0.821\n 2175SOL H 0.794 0.093 0.814\n 2175SOL H 0.800 0.072 0.824\n 2176SOL O 0.967 0.801 0.510\n 2176SOL H 0.986 0.811 0.514\n 2176SOL H 0.960 0.780 0.513\n 2177SOL O 0.467 0.757 0.727\n 2177SOL H 0.477 0.763 0.720\n 2177SOL H 0.453 0.776 0.728\n 2178SOL O 0.996 0.224 0.675\n 2178SOL H 0.976 0.223 0.679\n 2178SOL H 1.010 0.235 0.681\n 2179SOL O 0.422 0.420 0.755\n 2179SOL H 0.427 0.398 0.756\n 2179SOL H 0.439 0.435 0.758\n 2180SOL O 0.112 0.982 0.695\n 2180SOL H 0.110 0.963 0.699\n 2180SOL H 0.135 0.985 0.693\n 2181SOL O 0.237 0.730 0.779\n 2181SOL H 0.259 0.728 0.782\n 2181SOL H 0.234 0.753 0.777\n 2182SOL O 0.125 0.073 0.584\n 2182SOL H 0.141 0.090 0.583\n 2182SOL H 0.118 0.067 0.576\n 2183SOL O 0.310 0.384 0.826\n 2183SOL H 0.306 0.361 0.828\n 2183SOL H 0.298 0.384 0.819\n 2184SOL O 0.435 0.186 0.515\n 2184SOL H 0.416 0.179 0.511\n 2184SOL H 0.440 0.170 0.521\n 2185SOL O 0.587 0.391 0.743\n 2185SOL H 0.576 0.378 0.748\n 2185SOL H 0.582 0.414 0.744\n 2186SOL O 0.186 0.708 0.721\n 2186SOL H 0.205 0.700 0.717\n 2186SOL H 0.195 0.730 0.723\n 2187SOL O 0.757 0.797 0.592\n 2187SOL H 0.737 0.788 0.593\n 2187SOL H 0.760 0.798 0.584\n 2188SOL O 0.371 0.395 0.590\n 2188SOL H 0.368 0.417 0.587\n 2188SOL H 0.394 0.395 0.592\n 2189SOL O 0.645 -0.005 0.688\n 2189SOL H 0.647 0.016 0.685\n 2189SOL H 0.664 -0.009 0.693\n 2190SOL O 0.157 0.295 0.560\n 2190SOL H 0.145 0.273 0.559\n 2190SOL H 0.161 0.296 0.568\n 2191SOL O 0.459 0.814 0.777\n 2191SOL H 0.453 0.817 0.769\n 2191SOL H 0.439 0.804 0.780\n 2192SOL O 0.150 0.960 0.792\n 2192SOL H 0.142 0.982 0.790\n 2192SOL H 0.170 0.960 0.796\n 2193SOL O 0.575 0.712 0.564\n 2193SOL H 0.597 0.721 0.562\n 2193SOL H 0.559 0.729 0.562\n 2194SOL O 0.735 0.213 0.671\n 2194SOL H 0.734 0.226 0.665\n 2194SOL H 0.712 0.209 0.674\n 2195SOL O 0.066 1.004 0.831\n 2195SOL H 0.058 0.982 0.831\n 2195SOL H 0.072 1.006 0.824\n 2196SOL O 0.200 0.775 0.507\n 2196SOL H 0.188 0.782 0.513\n 2196SOL H 0.183 0.767 0.502\n 2197SOL O 0.813 0.259 0.787\n 2197SOL H 0.810 0.254 0.779\n 2197SOL H 0.791 0.256 0.790\n 2198SOL O 0.374 0.057 0.524\n 2198SOL H 0.394 0.045 0.526\n 2198SOL H 0.362 0.061 0.531\n 2199SOL O 0.364 0.680 0.588\n 2199SOL H 0.366 0.694 0.581\n 2199SOL H 0.384 0.668 0.590\n 2200SOL O 0.132 0.786 0.736\n 2200SOL H 0.115 0.788 0.730\n 2200SOL H 0.153 0.782 0.732\n 2201SOL O 0.468 0.371 0.692\n 2201SOL H 0.475 0.386 0.698\n 2201SOL H 0.478 0.376 0.685\n 2202SOL O 0.593 0.919 0.778\n 2202SOL H 0.570 0.928 0.778\n 2202SOL H 0.604 0.937 0.774\n 2203SOL O 0.572 1.006 0.741\n 2203SOL H 0.579 1.000 0.748\n 2203SOL H 0.563 0.987 0.737\n 2204SOL O 0.443 0.031 0.804\n 2204SOL H 0.419 0.032 0.803\n 2204SOL H 0.450 0.022 0.797\n 2205SOL O 0.859 0.912 0.715\n 2205SOL H 0.857 0.900 0.723\n 2205SOL H 0.856 0.894 0.710\n 2206SOL O 0.056 0.393 0.505\n 2206SOL H 0.058 0.416 0.503\n 2206SOL H 0.078 0.384 0.504\n 2207SOL O 0.086 0.926 0.813\n 2207SOL H 0.108 0.937 0.814\n 2207SOL H 0.084 0.920 0.806\n 2208SOL O 0.578 0.449 0.579\n 2208SOL H 0.558 0.457 0.575\n 2208SOL H 0.594 0.437 0.575\n 2209SOL O 0.757 0.148 0.827\n 2209SOL H 0.763 0.127 0.824\n 2209SOL H 0.770 0.165 0.823\n 2210SOL O 0.962 0.155 0.764\n 2210SOL H 0.970 0.169 0.770\n 2210SOL H 0.953 0.168 0.758\n 2211SOL O 0.508 0.835 0.792\n 2211SOL H 0.493 0.829 0.786\n 2211SOL H 0.501 0.859 0.792\n 2212SOL O 0.152 0.908 0.711\n 2212SOL H 0.166 0.922 0.715\n 2212SOL H 0.157 0.884 0.712\n 2213SOL O 0.368 0.008 0.727\n 2213SOL H 0.373 -0.015 0.725\n 2213SOL H 0.348 0.014 0.723\n 2214SOL O 0.150 0.200 0.649\n 2214SOL H 0.168 0.202 0.655\n 2214SOL H 0.153 0.176 0.648\n 2215SOL O 1.003 0.515 0.594\n 2215SOL H 0.992 0.494 0.594\n 2215SOL H 0.988 0.532 0.594\n 2216SOL O 0.341 0.413 0.562\n 2216SOL H 0.333 0.404 0.569\n 2216SOL H 0.324 0.416 0.557\n 2217SOL O 0.804 0.323 0.791\n 2217SOL H 0.788 0.338 0.788\n 2217SOL H 0.801 0.301 0.789\n 2218SOL O 0.737 0.792 0.750\n 2218SOL H 0.733 0.801 0.757\n 2218SOL H 0.747 0.771 0.751\n 2219SOL O 0.258 0.631 0.632\n 2219SOL H 0.251 0.615 0.627\n 2219SOL H 0.238 0.636 0.636\n 2220SOL O 0.576 0.722 0.821\n 2220SOL H 0.595 0.710 0.824\n 2220SOL H 0.566 0.705 0.816\n 2221SOL O 0.710 0.610 0.662\n 2221SOL H 0.724 0.601 0.657\n 2221SOL H 0.687 0.601 0.661\n 2222SOL O 0.973 0.051 0.708\n 2222SOL H 0.968 0.031 0.704\n 2222SOL H 0.973 0.066 0.702\n 2223SOL O 0.072 0.932 0.518\n 2223SOL H 0.064 0.929 0.511\n 2223SOL H 0.062 0.954 0.520\n 2224SOL O 0.761 0.505 0.529\n 2224SOL H 0.765 0.520 0.535\n 2224SOL H 0.738 0.499 0.530\n 2225SOL O 0.180 0.068 0.770\n 2225SOL H 0.174 0.065 0.763\n 2225SOL H 0.203 0.068 0.772';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol7.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell7(){var cell=ChemDoodle.readCIF(Fmol, $("Mol7x").value, $("Mol7y").value, $("Mol7z").value);Mol7.loadContent([cell.molecule], [cell.unitCell]);Mol7.repaint()}function setModel7(model){Mol7.specs.set3DRepresentation(model);Mol7.setupScene();Mol7.repaint()}function setProj7(yesPers){Mol7.specs.projectionPerspective_3D = yesPers;Mol7.setupScene();Mol7.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj7(true)">投影<input type="radio" name="group2" onclick="setProj7(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel7('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel7('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel7('Stick')">棍状<input type="radio" name="model" onclick="setModel7('Wireframe')">线框<input type="radio" name="model" onclick="setModel7('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.7</figurecaption></figure>
构建以Cl^-^为中心的板块, 盒子Z方向长度变为原来的3倍, 使中心原子处于表面2埃处
getconf ClW2224.gro -c 1 -g slab -b 1f:1f:3f -d 2
<figure style="text-align:left"><script>ChemDoodle.default_backgroundColor = 'black';var Mol8=new ChemDoodle.TransformCanvas3D('Mol-8', 650,400);Mol8.specs.atoms_resolution_3D = 15;Mol8.specs.bonds_resolution_3D = 15;Mol8.specs.shapes_color = '#fff';Mol8.specs.projectionPerspective_3D = false;Mol8.specs.set3DRepresentation('Ball and Stick');Mol8.specs.crystals_unitCellLineWidth = 1.5;Mol8.handle = null;Mol8.timeout = 15;Mol8.startAnimation = ChemDoodle._AnimatorCanvas.prototype.startAnimation;Mol8.stopAnimation = ChemDoodle._AnimatorCanvas.prototype.stopAnimation;Mol8.isRunning = ChemDoodle._AnimatorCanvas.prototype.isRunning;Mol8.dblclick = ChemDoodle.RotatorCanvas.prototype.dblclick;Mol8.nextFrame = function(delta){var matrix = [];ChemDoodle.lib.mat4.identity(matrix);var change = delta*Math.PI/15000;ChemDoodle.lib.mat4.rotate(matrix, change, [ 1, 0, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 1, 0 ]);ChemDoodle.lib.mat4.rotate(matrix, change, [ 0, 0, 1 ]);ChemDoodle.lib.mat4.multiply(this.rotationMatrix, matrix)};var Fmol='data_Cl-W2224_Zmin=0\n 6673\n_symmetry_space_group_name_\' \'\n_cell_length_a 40.5242\n_cell_length_b 40.5242\n_cell_length_c 121.573\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n 1Cl Cl 0.500 0.500 0.500\n 2SOL O 0.732 0.045 0.481\n 2SOL H 0.726 0.033 0.475\n 2SOL H 0.737 0.068 0.479\n 3SOL O 0.432 0.391 0.432\n 3SOL H 0.442 0.370 0.430\n 3SOL H 0.435 0.393 0.440\n 4SOL O 0.390 0.916 0.313\n 4SOL H 0.373 0.918 0.307\n 4SOL H 0.381 0.908 0.320\n 5SOL O 0.469 0.597 0.405\n 5SOL H 0.483 0.580 0.407\n 5SOL H 0.480 0.602 0.398\n 6SOL O 0.740 0.965 0.408\n 6SOL H 0.738 0.975 0.400\n 6SOL H 0.755 0.946 0.405\n 7SOL O 0.578 0.755 0.184\n 7SOL H 0.557 0.743 0.184\n 7SOL H 0.596 0.739 0.184\n 8SOL O 0.451 0.926 0.466\n 8SOL H 0.453 0.935 0.473\n 8SOL H 0.428 0.923 0.464\n 9SOL O 0.714 0.058 0.319\n 9SOL H 0.696 0.072 0.316\n 9SOL H 0.734 0.071 0.318\n 10SOL O 0.248 0.481 0.162\n 10SOL H 0.243 0.480 0.170\n 10SOL H 0.235 0.498 0.159\n 11SOL O 0.838 0.346 0.421\n 11SOL H 0.838 0.356 0.414\n 11SOL H 0.861 0.347 0.423\n 12SOL O 0.133 0.416 0.264\n 12SOL H 0.133 0.439 0.262\n 12SOL H 0.132 0.405 0.257\n 13SOL O 0.006 0.797 0.161\n 13SOL H 0.027 0.809 0.163\n 13SOL H -0.010 0.811 0.158\n 14SOL O 0.168 0.499 0.321\n 14SOL H 0.186 0.484 0.322\n 14SOL H 0.171 0.522 0.323\n 15SOL O 0.349 0.053 0.437\n 15SOL H 0.341 0.036 0.442\n 15SOL H 0.330 0.063 0.433\n 16SOL O 0.048 0.866 0.199\n 16SOL H 0.045 0.842 0.198\n 16SOL H 0.027 0.872 0.203\n 17SOL O 0.640 0.519 0.241\n 17SOL H 0.636 0.535 0.235\n 17SOL H 0.634 0.528 0.247\n 18SOL O 0.033 0.012 0.186\n 18SOL H 0.040 -0.006 0.190\n 18SOL H 0.053 0.026 0.186\n 19SOL O 0.581 0.824 0.188\n 19SOL H 0.578 0.801 0.186\n 19SOL H 0.572 0.836 0.181\n 20SOL O 0.724 0.285 0.209\n 20SOL H 0.710 0.286 0.202\n 20SOL H 0.725 0.263 0.210\n 21SOL O 0.243 0.432 0.305\n 21SOL H 0.254 0.412 0.304\n 21SOL H 0.253 0.448 0.301\n 22SOL O 0.765 0.799 0.458\n 22SOL H 0.782 0.803 0.463\n 22SOL H 0.751 0.782 0.462\n 23SOL O 0.150 0.591 0.154\n 23SOL H 0.140 0.611 0.155\n 23SOL H 0.158 0.591 0.147\n 24SOL O 0.514 0.944 0.424\n 24SOL H 0.520 0.923 0.422\n 24SOL H 0.494 0.951 0.420\n 25SOL O 0.172 0.711 0.399\n 25SOL H 0.167 0.688 0.397\n 25SOL H 0.192 0.718 0.395\n 26SOL O 0.990 0.618 0.304\n 26SOL H 0.968 0.620 0.300\n 26SOL H 0.999 0.596 0.303\n 27SOL O 0.706 0.678 0.461\n 27SOL H 0.725 0.663 0.459\n 27SOL H 0.689 0.673 0.456\n 28SOL O 0.323 0.386 0.276\n 28SOL H 0.331 0.407 0.274\n 28SOL H 0.304 0.383 0.271\n 29SOL O 0.480 0.981 0.370\n 29SOL H 0.467 0.979 0.376\n 29SOL H 0.483 0.959 0.367\n 30SOL O 0.164 0.311 0.229\n 30SOL H 0.167 0.317 0.237\n 30SOL H 0.186 0.303 0.227\n 31SOL O 0.582 0.324 0.464\n 31SOL H 0.574 0.339 0.458\n 31SOL H 0.586 0.302 0.462\n 32SOL O 0.611 0.107 0.387\n 32SOL H 0.592 0.123 0.387\n 32SOL H 0.613 0.103 0.395\n 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0.827 0.226\n 1743SOL O 0.311 0.301 0.183\n 1743SOL H 0.311 0.298 0.191\n 1743SOL H 0.331 0.291 0.181\n 1744SOL O 0.191 0.027 0.327\n 1744SOL H 0.204 0.010 0.330\n 1744SOL H 0.169 0.020 0.329\n 1745SOL O 0.233 0.320 0.304\n 1745SOL H 0.215 0.318 0.309\n 1745SOL H 0.227 0.308 0.297\n 1746SOL O 0.210 0.035 0.465\n 1746SOL H 0.208 0.036 0.457\n 1746SOL H 0.193 0.021 0.467\n 1747SOL O 0.249 0.478 0.285\n 1747SOL H 0.228 0.486 0.287\n 1747SOL H 0.241 0.470 0.278\n 1748SOL O 0.525 0.981 0.441\n 1748SOL H 0.506 0.996 0.441\n 1748SOL H 0.524 0.968 0.434\n 1749SOL O 0.581 0.586 0.469\n 1749SOL H 0.572 0.607 0.471\n 1749SOL H 0.588 0.590 0.461\n 1750SOL O 0.794 0.846 0.296\n 1750SOL H 0.803 0.866 0.298\n 1750SOL H 0.772 0.852 0.294\n 1751SOL O 0.837 -0.001 0.458\n 1751SOL H 0.844 0.004 0.465\n 1751SOL H 0.814 0.002 0.458\n 1752SOL O 0.290 0.039 0.247\n 1752SOL H 0.273 0.055 0.248\n 1752SOL H 0.301 0.036 0.254\n 1753SOL O 0.637 0.173 0.258\n 1753SOL H 0.618 0.160 0.261\n 1753SOL H 0.631 0.186 0.252\n 1754SOL O 0.285 0.656 0.268\n 1754SOL H 0.271 0.643 0.273\n 1754SOL H 0.269 0.667 0.263\n 1755SOL O 0.537 0.477 0.445\n 1755SOL H 0.550 0.492 0.440\n 1755SOL H 0.555 0.472 0.449\n 1756SOL O 0.653 0.673 0.413\n 1756SOL H 0.674 0.667 0.416\n 1756SOL H 0.648 0.656 0.407\n 1757SOL O 0.846 0.584 0.481\n 1757SOL H 0.860 0.583 0.488\n 1757SOL H 0.840 0.562 0.480\n 1758SOL O 0.334 0.865 0.353\n 1758SOL H 0.325 0.853 0.359\n 1758SOL H 0.338 0.850 0.347\n 1759SOL O 0.827 0.865 0.365\n 1759SOL H 0.823 0.888 0.367\n 1759SOL H 0.847 0.854 0.368\n 1760SOL O 0.320 0.998 0.479\n 1760SOL H 0.318 0.989 0.472\n 1760SOL H 0.331 0.981 0.483\n 1761SOL O 0.542 0.973 0.195\n 1761SOL H 0.546 0.962 0.188\n 1761SOL H 0.557 0.990 0.197\n 1762SOL O 0.094 0.334 0.229\n 1762SOL H 0.115 0.323 0.228\n 1762SOL H 0.083 0.321 0.235\n 1763SOL O 0.179 0.042 0.384\n 1763SOL H 0.166 0.057 0.389\n 1763SOL H 0.195 0.055 0.381\n 1764SOL O 0.861 0.317 0.316\n 1764SOL H 0.863 0.295 0.318\n 1764SOL H 0.857 0.318 0.308\n 1765SOL O 0.059 0.790 0.266\n 1765SOL H 0.066 0.775 0.261\n 1765SOL H 0.065 0.813 0.264\n 1766SOL O 0.291 0.531 0.286\n 1766SOL H 0.283 0.508 0.286\n 1766SOL H 0.281 0.543 0.292\n 1767SOL O 0.262 0.760 0.153\n 1767SOL H 0.276 0.774 0.149\n 1767SOL H 0.275 0.749 0.159\n 1768SOL O 0.353 0.922 0.295\n 1768SOL H 0.370 0.929 0.291\n 1768SOL H 0.345 0.902 0.292\n 1769SOL O 0.531 0.500 0.478\n 1769SOL H 0.512 0.498 0.483\n 1769SOL H 0.521 0.509 0.471\n 1770SOL O 0.885 0.971 0.162\n 1770SOL H 0.901 0.961 0.157\n 1770SOL H 0.884 0.957 0.167\n 1771SOL O 0.590 0.458 0.182\n 1771SOL H 0.597 0.477 0.178\n 1771SOL H 0.577 0.446 0.177\n 1772SOL O 0.099 0.637 0.242\n 1772SOL H 0.084 0.657 0.242\n 1772SOL H 0.097 0.627 0.249\n 1773SOL O 0.769 0.175 0.190\n 1773SOL H 0.779 0.182 0.183\n 1773SOL H 0.754 0.191 0.192\n 1774SOL O 0.732 0.020 0.299\n 1774SOL H 0.727 0.027 0.307\n 1774SOL H 0.714 0.024 0.295\n 1775SOL O 0.922 0.049 0.259\n 1775SOL H 0.938 0.033 0.256\n 1775SOL H 0.901 0.037 0.258\n 1776SOL O 0.379 0.665 0.260\n 1776SOL H 0.363 0.648 0.261\n 1776SOL H 0.369 0.685 0.261\n 1777SOL O 0.596 0.839 0.468\n 1777SOL H 0.607 0.824 0.473\n 1777SOL H 0.614 0.854 0.467\n 1778SOL O 0.503 0.624 0.341\n 1778SOL H 0.502 0.599 0.343\n 1778SOL H 0.505 0.631 0.348\n 1779SOL O 0.208 0.848 0.354\n 1779SOL H 0.219 0.862 0.360\n 1779SOL H 0.204 0.865 0.348\n 1780SOL O 0.160 0.451 0.237\n 1780SOL H 0.179 0.439 0.241\n 1780SOL H 0.147 0.464 0.241\n 1781SOL O 0.682 0.377 0.223\n 1781SOL H 0.669 0.370 0.229\n 1781SOL H 0.677 0.398 0.221\n 1782SOL O 0.710 0.649 0.212\n 1782SOL H 0.700 0.645 0.205\n 1782SOL H 0.725 0.667 0.210\n 1783SOL O 0.303 0.293 0.253\n 1783SOL H 0.299 0.281 0.247\n 1783SOL H 0.313 0.280 0.259\n 1784SOL O 0.909 0.062 0.305\n 1784SOL H 0.929 0.066 0.300\n 1784SOL H 0.894 0.049 0.300\n 1785SOL O 0.025 0.763 0.302\n 1785SOL H 0.009 0.781 0.302\n 1785SOL H 0.014 0.742 0.299\n 1786SOL O 0.476 0.121 0.261\n 1786SOL H 0.475 0.117 0.253\n 1786SOL H 0.460 0.108 0.264\n 1787SOL O 0.175 0.896 0.304\n 1787SOL H 0.167 0.890 0.312\n 1787SOL H 0.170 0.878 0.299\n 1788SOL O 0.615 0.014 0.384\n 1788SOL H 0.620 0.003 0.391\n 1788SOL H 0.609 -0.006 0.380\n 1789SOL O 0.340 0.771 0.241\n 1789SOL H 0.318 0.781 0.241\n 1789SOL H 0.352 0.772 0.248\n 1790SOL O 0.598 0.763 0.463\n 1790SOL H 0.591 0.769 0.456\n 1790SOL H 0.612 0.744 0.463\n 1791SOL O 0.079 0.779 0.288\n 1791SOL H 0.059 0.773 0.292\n 1791SOL H 0.071 0.780 0.280\n 1792SOL O 0.883 0.283 0.160\n 1792SOL H 0.885 0.304 0.156\n 1792SOL H 0.906 0.273 0.159\n 1793SOL O 0.909 0.160 0.334\n 1793SOL H 0.921 0.141 0.336\n 1793SOL H 0.902 0.162 0.326\n 1794SOL O 0.333 0.883 0.183\n 1794SOL H 0.324 0.864 0.179\n 1794SOL H 0.313 0.893 0.186\n 1795SOL O 0.523 0.133 0.317\n 1795SOL H 0.509 0.117 0.314\n 1795SOL H 0.509 0.151 0.319\n 1796SOL O 0.030 0.760 0.399\n 1796SOL H 0.021 0.781 0.398\n 1796SOL H 0.052 0.767 0.401\n 1797SOL O 0.129 0.925 0.248\n 1797SOL H 0.147 0.911 0.247\n 1797SOL H 0.139 0.946 0.248\n 1798SOL O 0.004 0.693 0.390\n 1798SOL H -0.005 0.673 0.393\n 1798SOL H 0.022 0.695 0.395\n 1799SOL O 0.748 0.078 0.346\n 1799SOL H 0.762 0.084 0.339\n 1799SOL H 0.725 0.080 0.345\n 1800SOL O 0.448 0.855 0.183\n 1800SOL H 0.440 0.872 0.178\n 1800SOL H 0.472 0.860 0.184\n 1801SOL O 0.377 0.202 0.289\n 1801SOL H 0.391 0.191 0.283\n 1801SOL H 0.357 0.190 0.289\n 1802SOL O 0.025 0.309 0.204\n 1802SOL H 0.046 0.307 0.208\n 1802SOL H 0.033 0.314 0.197\n 1803SOL O 0.280 0.019 0.421\n 1803SOL H 0.256 0.014 0.420\n 1803SOL H 0.281 0.040 0.424\n 1804SOL O 0.062 0.583 0.415\n 1804SOL H 0.063 0.579 0.407\n 1804SOL H 0.051 0.603 0.415\n 1805SOL O 0.172 0.586 0.177\n 1805SOL H 0.191 0.573 0.175\n 1805SOL H 0.163 0.589 0.169\n 1806SOL O 0.324 0.446 0.457\n 1806SOL H 0.322 0.460 0.463\n 1806SOL H 0.309 0.427 0.456\n 1807SOL O 0.222 0.956 0.238\n 1807SOL H 0.219 0.933 0.237\n 1807SOL H 0.225 0.954 0.246\n 1808SOL O 0.890 0.865 0.197\n 1808SOL H 0.908 0.854 0.193\n 1808SOL H 0.885 0.885 0.193\n 1809SOL O 0.824 0.852 0.258\n 1809SOL H 0.825 0.843 0.266\n 1809SOL H 0.824 0.877 0.259\n 1810SOL O 0.070 0.310 0.393\n 1810SOL H 0.061 0.332 0.395\n 1810SOL H 0.095 0.314 0.392\n 1811SOL O 1.005 0.345 0.375\n 1811SOL H 1.015 0.357 0.380\n 1811SOL H 0.980 0.346 0.376\n 1812SOL O 0.665 0.277 0.343\n 1812SOL H 0.666 0.293 0.349\n 1812SOL H 0.687 0.272 0.341\n 1813SOL O 0.061 0.260 0.462\n 1813SOL H 0.053 0.239 0.465\n 1813SOL H 0.077 0.263 0.469\n 1814SOL O 0.138 0.928 0.338\n 1814SOL H 0.128 0.933 0.345\n 1814SOL H 0.138 0.947 0.334\n 1815SOL O 0.934 0.021 0.434\n 1815SOL H 0.922 0.043 0.435\n 1815SOL H 0.932 0.013 0.441\n 1816SOL O 0.364 0.008 0.280\n 1816SOL H 0.363 0.013 0.288\n 1816SOL H 0.356 -0.015 0.279\n 1817SOL O 0.229 0.903 0.367\n 1817SOL H 0.217 0.901 0.373\n 1817SOL H 0.243 0.921 0.368\n 1818SOL O 0.033 0.520 0.448\n 1818SOL H 0.024 0.514 0.441\n 1818SOL H 0.046 0.540 0.447\n 1819SOL O 0.270 0.311 0.395\n 1819SOL H 0.267 0.334 0.395\n 1819SOL H 0.292 0.305 0.399\n 1820SOL O 0.893 0.425 0.430\n 1820SOL H 0.882 0.445 0.427\n 1820SOL H 0.879 0.417 0.437\n 1821SOL O 0.233 0.483 0.459\n 1821SOL H 0.225 0.496 0.452\n 1821SOL H 0.214 0.484 0.463\n 1822SOL O 0.973 0.790 0.196\n 1822SOL H 0.973 0.779 0.189\n 1822SOL H 0.966 0.775 0.202\n 1823SOL O 0.534 0.362 0.303\n 1823SOL H 0.551 0.364 0.297\n 1823SOL H 0.534 0.342 0.306\n 1824SOL O 0.367 0.861 0.263\n 1824SOL H 0.377 0.875 0.258\n 1824SOL H 0.374 0.869 0.270\n 1825SOL O 0.459 0.444 0.475\n 1825SOL H 0.481 0.435 0.475\n 1825SOL H 0.454 0.456 0.482\n 1826SOL O 0.631 0.812 0.397\n 1826SOL H 0.648 0.821 0.402\n 1826SOL H 0.609 0.820 0.399\n 1827SOL O 0.690 0.879 0.167\n 1827SOL H 0.696 0.861 0.172\n 1827SOL H 0.665 0.878 0.166\n 1828SOL O 0.339 0.935 0.271\n 1828SOL H 0.356 0.934 0.265\n 1828SOL H 0.336 0.914 0.274\n 1829SOL O 0.788 0.775 0.310\n 1829SOL H 0.796 0.759 0.315\n 1829SOL H 0.779 0.763 0.304\n 1830SOL O 0.956 0.396 0.207\n 1830SOL H 0.946 0.406 0.213\n 1830SOL H 0.964 0.373 0.208\n 1831SOL O 0.458 0.230 0.191\n 1831SOL H 0.461 0.207 0.192\n 1831SOL H 0.468 0.240 0.198\n 1832SOL O 0.170 0.247 0.298\n 1832SOL H 0.158 0.239 0.292\n 1832SOL H 0.159 0.266 0.302\n 1833SOL O 0.719 0.908 0.203\n 1833SOL H 0.716 0.903 0.195\n 1833SOL H 0.697 0.912 0.206\n 1834SOL O 0.639 0.035 0.461\n 1834SOL H 0.626 0.055 0.459\n 1834SOL H 0.625 0.017 0.461\n 1835SOL O 0.916 0.363 0.236\n 1835SOL H 0.903 0.348 0.232\n 1835SOL H 0.903 0.371 0.242\n 1836SOL O 0.561 0.915 0.248\n 1836SOL H 0.540 0.920 0.251\n 1836SOL H 0.564 0.893 0.249\n 1837SOL O 0.084 0.255 0.431\n 1837SOL H 0.104 0.256 0.436\n 1837SOL H 0.074 0.234 0.432\n 1838SOL O 0.940 0.891 0.384\n 1838SOL H 0.933 0.912 0.386\n 1838SOL H 0.937 0.892 0.376\n 1839SOL O 0.278 0.884 0.340\n 1839SOL H 0.282 0.906 0.337\n 1839SOL H 0.289 0.882 0.347\n 1840SOL O 0.028 0.465 0.150\n 1840SOL H 0.026 0.457 0.158\n 1840SOL H 0.007 0.477 0.150\n 1841SOL O 0.820 0.453 0.332\n 1841SOL H 0.797 0.453 0.329\n 1841SOL H 0.815 0.453 0.340\n 1842SOL O 0.051 0.934 0.330\n 1842SOL H 0.059 0.929 0.323\n 1842SOL H 0.028 0.937 0.329\n 1843SOL O 0.831 0.384 0.398\n 1843SOL H 0.818 0.402 0.401\n 1843SOL H 0.816 0.369 0.393\n 1844SOL O 0.562 0.435 0.475\n 1844SOL H 0.548 0.416 0.475\n 1844SOL H 0.548 0.452 0.477\n 1845SOL O 0.520 0.513 0.264\n 1845SOL H 0.521 0.522 0.271\n 1845SOL H 0.520 0.489 0.265\n 1846SOL O 1.004 0.058 0.426\n 1846SOL H 1.006 0.064 0.434\n 1846SOL H 0.981 0.065 0.423\n 1847SOL O 0.705 0.930 0.422\n 1847SOL H 0.713 0.916 0.427\n 1847SOL H 0.721 0.943 0.418\n 1848SOL O 0.742 0.475 0.383\n 1848SOL H 0.740 0.452 0.382\n 1848SOL H 0.724 0.477 0.388\n 1849SOL O 0.930 0.974 0.295\n 1849SOL H 0.948 0.987 0.298\n 1849SOL H 0.941 0.952 0.295\n 1850SOL O 0.203 0.308 0.443\n 1850SOL H 0.200 0.331 0.444\n 1850SOL H 0.222 0.305 0.439\n 1851SOL O 0.868 0.515 0.338\n 1851SOL H 0.875 0.513 0.346\n 1851SOL H 0.851 0.498 0.337\n 1852SOL O 0.940 0.434 0.168\n 1852SOL H 0.917 0.438 0.166\n 1852SOL H 0.938 0.410 0.170\n 1853SOL O 0.871 0.801 0.441\n 1853SOL H 0.851 0.788 0.443\n 1853SOL H 0.863 0.824 0.441\n 1854SOL O 0.975 0.565 0.322\n 1854SOL H 0.980 0.581 0.316\n 1854SOL H 0.991 0.547 0.322\n 1855SOL O 0.251 0.077 0.389\n 1855SOL H 0.263 0.098 0.387\n 1855SOL H 0.252 0.066 0.382\n 1856SOL O 0.404 0.966 0.329\n 1856SOL H 0.388 0.955 0.325\n 1856SOL H 0.400 0.969 0.336\n 1857SOL O 0.377 0.385 0.170\n 1857SOL H 0.354 0.382 0.167\n 1857SOL H 0.381 0.379 0.177\n 1858SOL O 0.169 0.045 0.212\n 1858SOL H 0.190 0.055 0.210\n 1858SOL H 0.153 0.055 0.207\n 1859SOL O 0.323 0.999 0.455\n 1859SOL H 0.301 0.993 0.453\n 1859SOL H 0.336 0.981 0.452\n 1860SOL O 0.453 0.943 0.301\n 1860SOL H 0.462 0.965 0.302\n 1860SOL H 0.444 0.934 0.308\n 1861SOL O 0.562 0.941 0.305\n 1861SOL H 0.576 0.921 0.305\n 1861SOL H 0.542 0.933 0.308\n 1862SOL O 0.397 0.789 0.260\n 1862SOL H 0.409 0.775 0.265\n 1862SOL H 0.387 0.805 0.265\n 1863SOL O 0.239 0.988 0.334\n 1863SOL H 0.249 1.001 0.340\n 1863SOL H 0.230 0.970 0.339\n 1864SOL O 0.232 0.399 0.377\n 1864SOL H 0.215 0.410 0.381\n 1864SOL H 0.230 0.377 0.379\n 1865SOL O 0.621 0.167 0.301\n 1865SOL H 0.625 0.167 0.309\n 1865SOL H 0.633 0.148 0.299\n 1866SOL O 0.854 0.708 0.355\n 1866SOL H 0.873 0.693 0.356\n 1866SOL H 0.863 0.730 0.353\n 1867SOL O 0.577 0.604 0.424\n 1867SOL H 0.599 0.597 0.427\n 1867SOL H 0.576 0.603 0.416\n 1868SOL O 0.480 0.691 0.398\n 1868SOL H 0.485 0.713 0.399\n 1868SOL H 0.456 0.690 0.397\n 1869SOL O 0.324 0.303 0.286\n 1869SOL H 0.320 0.299 0.293\n 1869SOL H 0.324 0.326 0.285\n 1870SOL O 0.277 0.476 0.395\n 1870SOL H 0.284 0.466 0.388\n 1870SOL H 0.265 0.459 0.399\n 1871SOL O 0.418 0.934 0.282\n 1871SOL H 0.432 0.940 0.287\n 1871SOL H 0.416 0.910 0.283\n 1872SOL O 0.149 0.771 0.272\n 1872SOL H 0.153 0.756 0.267\n 1872SOL H 0.136 0.789 0.270\n 1873SOL O 0.127 0.035 0.295\n 1873SOL H 0.147 0.047 0.294\n 1873SOL H 0.118 0.041 0.301\n 1874SOL O 0.269 0.080 0.158\n 1874SOL H 0.291 0.084 0.155\n 1874SOL H 0.273 0.066 0.165\n 1875SOL O 0.969 0.329 0.214\n 1875SOL H 0.990 0.321 0.210\n 1875SOL H 0.956 0.313 0.218\n 1876SOL O 0.550 0.510 0.423\n 1876SOL H 0.558 0.488 0.421\n 1876SOL H 0.569 0.522 0.426\n 1877SOL O 0.008 0.319 0.179\n 1877SOL H 0.021 0.299 0.176\n 1877SOL H 0.025 0.335 0.179\n 1878SOL O 0.205 0.131 0.345\n 1878SOL H 0.226 0.133 0.342\n 1878SOL H 0.204 0.146 0.351\n 1879SOL O 0.893 0.486 0.450\n 1879SOL H 0.906 0.477 0.456\n 1879SOL H 0.901 0.473 0.444\n 1880SOL O 0.856 0.189 0.262\n 1880SOL H 0.851 0.209 0.258\n 1880SOL H 0.873 0.198 0.267\n 1881SOL O 0.969 0.689 0.269\n 1881SOL H 0.988 0.704 0.270\n 1881SOL H 0.971 0.684 0.261\n 1882SOL O 0.815 0.761 0.445\n 1882SOL H 0.792 0.768 0.446\n 1882SOL H 0.816 0.741 0.441\n 1883SOL O 0.948 0.325 0.190\n 1883SOL H 0.967 0.315 0.187\n 1883SOL H 0.950 0.324 0.197\n 1884SOL O 0.456 0.218 0.225\n 1884SOL H 0.461 0.234 0.219\n 1884SOL H 0.443 0.229 0.231\n 1885SOL O 0.430 0.822 0.462\n 1885SOL H 0.449 0.837 0.463\n 1885SOL H 0.415 0.832 0.467\n 1886SOL O 0.171 0.667 0.191\n 1886SOL H 0.163 0.646 0.189\n 1886SOL H 0.185 0.665 0.197\n 1887SOL O 0.779 0.590 0.172\n 1887SOL H 0.782 0.572 0.167\n 1887SOL H 0.794 0.609 0.170\n 1888SOL O 0.676 0.897 0.314\n 1888SOL H 0.656 0.894 0.310\n 1888SOL H 0.688 0.916 0.310\n 1889SOL O 0.574 0.019 0.407\n 1889SOL H 0.563 -0.000 0.405\n 1889SOL H 0.564 0.025 0.414\n 1890SOL O 0.390 0.467 0.394\n 1890SOL H 0.389 0.488 0.399\n 1890SOL H 0.378 0.450 0.398\n 1891SOL O 0.520 0.404 0.233\n 1891SOL H 0.511 0.423 0.236\n 1891SOL H 0.537 0.395 0.237\n 1892SOL O 0.763 0.030 0.192\n 1892SOL H 0.762 0.013 0.187\n 1892SOL H 0.786 0.039 0.192\n 1893SOL O 0.135 0.734 0.329\n 1893SOL H 0.118 0.739 0.323\n 1893SOL H 0.126 0.734 0.336\n 1894SOL O 0.316 0.053 0.270\n 1894SOL H 0.298 0.057 0.276\n 1894SOL H 0.332 0.043 0.274\n 1895SOL O 0.799 0.051 0.380\n 1895SOL H 0.799 0.037 0.387\n 1895SOL H 0.779 0.065 0.381\n 1896SOL O 0.985 0.624 0.278\n 1896SOL H 1.007 0.621 0.281\n 1896SOL H 0.981 0.647 0.277\n 1897SOL O 0.286 0.353 0.261\n 1897SOL H 0.290 0.332 0.257\n 1897SOL H 0.296 0.369 0.256\n 1898SOL O 0.278 0.160 0.245\n 1898SOL H 0.298 0.155 0.240\n 1898SOL H 0.266 0.175 0.240\n 1899SOL O 0.229 0.547 0.363\n 1899SOL H 0.227 0.539 0.355\n 1899SOL H 0.252 0.544 0.365\n 1900SOL O 0.089 0.550 0.150\n 1900SOL H 0.111 0.559 0.151\n 1900SOL H 0.092 0.526 0.150\n 1901SOL O 0.212 0.041 0.442\n 1901SOL H 0.205 0.065 0.440\n 1901SOL H 0.208 0.027 0.435\n 1902SOL O 0.884 0.240 0.192\n 1902SOL H 0.868 0.233 0.197\n 1902SOL H 0.876 0.261 0.189\n 1903SOL O 0.742 0.143 0.441\n 1903SOL H 0.762 0.148 0.437\n 1903SOL H 0.747 0.150 0.448\n 1904SOL O 0.439 0.737 0.266\n 1904SOL H 0.439 0.724 0.260\n 1904SOL H 0.447 0.724 0.273\n 1905SOL O 0.293 0.672 0.162\n 1905SOL H 0.300 0.671 0.169\n 1905SOL H 0.308 0.688 0.158\n 1906SOL O 0.219 0.652 0.336\n 1906SOL H 0.198 0.663 0.334\n 1906SOL H 0.233 0.671 0.338\n 1907SOL O 0.228 0.487 0.200\n 1907SOL H 0.218 0.473 0.206\n 1907SOL H 0.233 0.508 0.204\n 1908SOL O 0.103 0.756 0.472\n 1908SOL H 0.086 0.764 0.478\n 1908SOL H 0.092 0.757 0.465\n 1909SOL O 0.619 0.837 0.291\n 1909SOL H 0.634 0.820 0.294\n 1909SOL H 0.608 0.830 0.284\n 1910SOL O 0.926 0.615 0.296\n 1910SOL H 0.910 0.612 0.302\n 1910SOL H 0.917 0.601 0.291\n 1911SOL O 0.138 0.285 0.456\n 1911SOL H 0.156 0.295 0.454\n 1911SOL H 0.119 0.298 0.455\n 1912SOL O 0.317 0.501 0.412\n 1912SOL H 0.304 0.487 0.408\n 1912SOL H 0.302 0.509 0.417\n 1913SOL O 0.133 0.238 0.384\n 1913SOL H 0.110 0.233 0.387\n 1913SOL H 0.142 0.215 0.386\n 1914SOL O 0.573 0.326 0.429\n 1914SOL H 0.572 0.341 0.435\n 1914SOL H 0.575 0.305 0.432\n 1915SOL O 0.422 0.448 0.165\n 1915SOL H 0.415 0.472 0.166\n 1915SOL H 0.406 0.436 0.169\n 1916SOL O 0.483 0.192 0.309\n 1916SOL H 0.480 0.180 0.302\n 1916SOL H 0.466 0.209 0.310\n 1917SOL O 0.747 0.790 0.376\n 1917SOL H 0.758 0.779 0.370\n 1917SOL H 0.763 0.807 0.378\n 1918SOL O 0.331 0.219 0.164\n 1918SOL H 0.333 0.221 0.155\n 1918SOL H 0.347 0.205 0.167\n 1919SOL O 0.111 0.325 0.372\n 1919SOL H 0.120 0.304 0.370\n 1919SOL H 0.090 0.324 0.375\n 1920SOL O 0.370 0.108 0.286\n 1920SOL H 0.384 0.097 0.281\n 1920SOL H 0.384 0.119 0.292\n 1921SOL O 0.068 0.349 0.179\n 1921SOL H 0.084 0.359 0.184\n 1921SOL H 0.077 0.358 0.172\n 1922SOL O 0.185 0.448 0.162\n 1922SOL H 0.182 0.437 0.170\n 1922SOL H 0.204 0.461 0.165\n 1923SOL O 0.853 0.249 0.325\n 1923SOL H 0.837 0.245 0.331\n 1923SOL H 0.850 0.232 0.320\n 1924SOL O 0.540 0.225 0.361\n 1924SOL H 0.531 0.232 0.368\n 1924SOL H 0.563 0.232 0.362\n 1925SOL O 0.284 0.735 0.462\n 1925SOL H 0.299 0.733 0.468\n 1925SOL H 0.292 0.718 0.457\n 1926SOL O 0.898 0.291 0.376\n 1926SOL H 0.888 0.307 0.381\n 1926SOL H 0.886 0.270 0.377\n 1927SOL O 0.241 0.321 0.466\n 1927SOL H 0.233 0.316 0.458\n 1927SOL H 0.258 0.336 0.464\n 1928SOL O 0.518 0.225 0.236\n 1928SOL H 0.495 0.227 0.233\n 1928SOL H 0.524 0.243 0.241\n 1929SOL O 0.665 0.225 0.481\n 1929SOL H 0.670 0.202 0.482\n 1929SOL H 0.644 0.232 0.484\n 1930SOL O 0.647 0.937 0.176\n 1930SOL H 0.644 0.956 0.181\n 1930SOL H 0.666 0.943 0.172\n 1931SOL O 0.394 0.962 0.352\n 1931SOL H 0.400 0.940 0.354\n 1931SOL H 0.407 0.976 0.356\n 1932SOL O 0.631 0.497 0.305\n 1932SOL H 0.637 0.517 0.309\n 1932SOL H 0.653 0.488 0.304\n 1933SOL O 0.311 0.532 0.323\n 1933SOL H 0.333 0.524 0.320\n 1933SOL H 0.312 0.526 0.331\n 1934SOL O 0.297 0.269 0.231\n 1934SOL H 0.314 0.252 0.232\n 1934SOL H 0.310 0.289 0.229\n 1935SOL O 0.803 0.382 0.330\n 1935SOL H 0.820 0.398 0.329\n 1935SOL H 0.786 0.387 0.325\n 1936SOL O 0.669 0.493 0.266\n 1936SOL H 0.646 0.492 0.264\n 1936SOL H 0.676 0.471 0.263\n 1937SOL O 0.665 0.528 0.429\n 1937SOL H 0.674 0.523 0.436\n 1937SOL H 0.662 0.552 0.429\n 1938SOL O 0.269 0.781 0.366\n 1938SOL H 0.284 0.781 0.360\n 1938SOL H 0.251 0.766 0.363\n 1939SOL O 0.912 0.453 0.248\n 1939SOL H 0.916 0.476 0.249\n 1939SOL H 0.930 0.443 0.244\n 1940SOL O -0.001 0.947 0.432\n 1940SOL H -0.005 0.955 0.425\n 1940SOL H 0.007 0.926 0.431\n 1941SOL O 0.860 0.549 0.205\n 1941SOL H 0.836 0.552 0.205\n 1941SOL H 0.864 0.545 0.212\n 1942SOL O 0.945 0.344 0.399\n 1942SOL H 0.952 0.323 0.397\n 1942SOL H 0.931 0.343 0.406\n 1943SOL O 0.009 0.192 0.420\n 1943SOL H 0.005 0.214 0.423\n 1943SOL H 0.028 0.184 0.423\n 1944SOL O 0.457 0.128 0.429\n 1944SOL H 0.444 0.116 0.424\n 1944SOL H 0.477 0.118 0.428\n 1945SOL O 0.674 0.946 0.377\n 1945SOL H 0.664 0.942 0.370\n 1945SOL H 0.662 0.963 0.381\n 1946SOL O 0.895 0.657 0.398\n 1946SOL H 0.893 0.681 0.396\n 1946SOL H 0.915 0.650 0.394\n 1947SOL O 0.050 0.126 0.353\n 1947SOL H 0.053 0.119 0.346\n 1947SOL H 0.038 0.147 0.352\n 1948SOL O 0.667 0.750 0.257\n 1948SOL H 0.648 0.736 0.258\n 1948SOL H 0.685 0.733 0.258\n 1949SOL O 0.084 0.314 0.252\n 1949SOL H 0.062 0.305 0.252\n 1949SOL H 0.099 0.297 0.250\n 1950SOL O 0.808 0.214 0.338\n 1950SOL H 0.813 0.216 0.346\n 1950SOL H 0.824 0.197 0.335\n 1951SOL O 0.224 0.782 0.253\n 1951SOL H 0.245 0.772 0.254\n 1951SOL H 0.219 0.800 0.258\n 1952SOL O 0.944 0.757 0.159\n 1952SOL H 0.940 0.734 0.159\n 1952SOL H 0.933 0.764 0.165\n 1953SOL O 0.907 0.783 0.402\n 1953SOL H 0.910 0.773 0.409\n 1953SOL H 0.894 0.801 0.402\n 1954SOL O 0.512 0.198 0.381\n 1954SOL H 0.535 0.191 0.381\n 1954SOL H 0.502 0.183 0.376\n 1955SOL O 0.154 0.918 0.458\n 1955SOL H 0.171 0.916 0.452\n 1955SOL H 0.144 0.896 0.459\n 1956SOL O 0.804 0.402 0.433\n 1956SOL H 0.783 0.396 0.436\n 1956SOL H 0.812 0.381 0.431\n 1957SOL O 0.199 0.116 0.215\n 1957SOL H 0.214 0.123 0.209\n 1957SOL H 0.189 0.137 0.218\n 1958SOL O 0.714 0.710 0.437\n 1958SOL H 0.709 0.727 0.443\n 1958SOL H 0.710 0.721 0.430\n 1959SOL O 0.735 0.190 0.281\n 1959SOL H 0.756 0.179 0.280\n 1959SOL H 0.720 0.173 0.283\n 1960SOL O 0.941 0.751 0.465\n 1960SOL H 0.963 0.756 0.468\n 1960SOL H 0.948 0.737 0.459\n 1961SOL O 0.558 0.860 0.169\n 1961SOL H 0.544 0.875 0.173\n 1961SOL H 0.545 0.840 0.167\n 1962SOL O 0.061 0.202 0.364\n 1962SOL H 0.048 0.221 0.366\n 1962SOL H 0.076 0.208 0.358\n 1963SOL O 0.059 0.611 0.205\n 1963SOL H 0.071 0.632 0.204\n 1963SOL H 0.073 0.604 0.211\n 1964SOL O 0.665 0.238 0.453\n 1964SOL H 0.669 0.218 0.458\n 1964SOL H 0.681 0.236 0.448\n 1965SOL O 0.134 0.704 0.304\n 1965SOL H 0.139 0.727 0.302\n 1965SOL H 0.112 0.705 0.307\n 1966SOL O 0.715 0.563 0.403\n 1966SOL H 0.738 0.566 0.399\n 1966SOL H 0.707 0.544 0.400\n 1967SOL O 0.116 0.181 0.315\n 1967SOL H 0.124 0.195 0.321\n 1967SOL H 0.096 0.174 0.318\n 1968SOL O 0.321 0.330 0.233\n 1968SOL H 0.310 0.345 0.228\n 1968SOL H 0.344 0.330 0.230\n 1969SOL O 0.375 0.050 0.300\n 1969SOL H 0.365 0.047 0.307\n 1969SOL H 0.368 0.072 0.298\n 1970SOL O 0.086 0.132 0.419\n 1970SOL H 0.099 0.111 0.418\n 1970SOL H 0.093 0.141 0.426\n 1971SOL O 0.369 0.828 0.335\n 1971SOL H 0.353 0.813 0.332\n 1971SOL H 0.384 0.815 0.340\n 1972SOL O 0.904 0.210 0.278\n 1972SOL H 0.899 0.195 0.283\n 1972SOL H 0.929 0.210 0.277\n 1973SOL O 0.701 0.987 0.202\n 1973SOL H 0.701 1.009 0.204\n 1973SOL H 0.698 0.973 0.208\n 1974SOL O 0.063 0.830 0.172\n 1974SOL H 0.081 0.846 0.172\n 1974SOL H 0.046 0.835 0.177\n 1975SOL O 0.806 0.716 0.321\n 1975SOL H 0.806 0.702 0.315\n 1975SOL H 0.828 0.714 0.324\n 1976SOL O 0.525 0.111 0.425\n 1976SOL H 0.533 0.130 0.430\n 1976SOL H 0.535 0.113 0.418\n 1977SOL O 0.580 0.315 0.163\n 1977SOL H 0.560 0.323 0.166\n 1977SOL H 0.589 0.333 0.158\n 1978SOL O 0.688 0.110 0.387\n 1978SOL H 0.668 0.118 0.384\n 1978SOL H 0.702 0.127 0.391\n 1979SOL O 0.528 0.250 0.289\n 1979SOL H 0.514 0.267 0.293\n 1979SOL H 0.543 0.243 0.295\n 1980SOL O 0.354 0.300 0.351\n 1980SOL H 0.342 0.318 0.355\n 1980SOL H 0.354 0.307 0.344\n 1981SOL O 0.951 0.636 0.195\n 1981SOL H 0.931 0.642 0.199\n 1981SOL H 0.967 0.645 0.201\n 1982SOL O 0.164 0.382 0.225\n 1982SOL H 0.158 0.364 0.221\n 1982SOL H 0.184 0.378 0.228\n 1983SOL O 0.122 0.068 0.394\n 1983SOL H 0.118 0.049 0.390\n 1983SOL H 0.112 0.086 0.390\n 1984SOL O 0.306 0.540 0.165\n 1984SOL H 0.326 0.542 0.161\n 1984SOL H 0.288 0.529 0.162\n 1985SOL O 0.858 0.194 0.409\n 1985SOL H 0.850 0.209 0.415\n 1985SOL H 0.849 0.206 0.403\n 1986SOL O 0.416 0.075 0.204\n 1986SOL H 0.414 0.074 0.196\n 1986SOL H 0.422 0.053 0.206\n 1987SOL O 0.380 0.476 0.373\n 1987SOL H 0.377 0.464 0.380\n 1987SOL H 0.403 0.481 0.375\n 1988SOL O 0.070 0.632 0.464\n 1988SOL H 0.091 0.634 0.460\n 1988SOL H 0.079 0.635 0.472\n 1989SOL O 0.802 0.248 0.265\n 1989SOL H 0.807 0.259 0.259\n 1989SOL H 0.779 0.251 0.266\n 1990SOL O 0.584 0.283 0.313\n 1990SOL H 0.572 0.262 0.313\n 1990SOL H 0.569 0.298 0.317\n 1991SOL O 0.794 0.710 0.345\n 1991SOL H 0.813 0.706 0.349\n 1991SOL H 0.801 0.714 0.337\n 1992SOL O 0.067 0.462 0.333\n 1992SOL H 0.069 0.475 0.340\n 1992SOL H 0.078 0.474 0.327\n 1993SOL O 0.115 0.480 0.259\n 1993SOL H 0.096 0.465 0.258\n 1993SOL H 0.106 0.496 0.264\n 1994SOL O 0.862 0.114 0.306\n 1994SOL H 0.879 0.097 0.308\n 1994SOL H 0.845 0.102 0.309\n 1995SOL O 0.280 0.717 0.238\n 1995SOL H 0.304 0.717 0.239\n 1995SOL H 0.273 0.720 0.246\n 1996SOL O 0.056 0.590 0.374\n 1996SOL H 0.041 0.606 0.370\n 1996SOL H 0.075 0.602 0.376\n 1997SOL O 0.744 0.463 0.226\n 1997SOL H 0.752 0.441 0.224\n 1997SOL H 0.756 0.469 0.233\n 1998SOL O 0.947 0.417 0.232\n 1998SOL H 0.938 0.393 0.232\n 1998SOL H 0.972 0.416 0.232\n 1999SOL O 0.314 0.371 0.161\n 1999SOL H 0.300 0.350 0.161\n 1999SOL H 0.298 0.389 0.161\n 2000SOL O 0.952 0.749 0.217\n 2000SOL H 0.952 0.771 0.219\n 2000SOL H 0.929 0.748 0.214\n 2001SOL O 0.734 0.987 0.232\n 2001SOL H 0.740 0.975 0.239\n 2001SOL H 0.754 0.985 0.228\n 2002SOL O 0.870 0.800 0.332\n 2002SOL H 0.853 0.813 0.328\n 2002SOL H 0.891 0.811 0.330\n 2003SOL O 0.122 0.259 0.241\n 2003SOL H 0.139 0.258 0.235\n 2003SOL H 0.128 0.240 0.246\n 2004SOL O 0.197 0.069 0.178\n 2004SOL H 0.194 0.048 0.175\n 2004SOL H 0.199 0.083 0.172\n 2005SOL O 0.422 0.061 0.183\n 2005SOL H 0.415 0.042 0.179\n 2005SOL H 0.445 0.056 0.184\n 2006SOL O 0.145 0.055 0.251\n 2006SOL H 0.142 0.063 0.243\n 2006SOL H 0.122 0.050 0.253\n 2007SOL O 0.677 0.444 0.220\n 2007SOL H 0.666 0.459 0.216\n 2007SOL H 0.699 0.452 0.221\n 2008SOL O 0.971 0.418 0.448\n 2008SOL H 0.992 0.426 0.451\n 2008SOL H 0.968 0.425 0.440\n 2009SOL O 0.308 0.735 0.209\n 2009SOL H 0.332 0.743 0.207\n 2009SOL H 0.307 0.713 0.206\n 2010SOL O 0.102 0.569 0.356\n 2010SOL H 0.095 0.576 0.349\n 2010SOL H 0.087 0.576 0.361\n 2011SOL O 0.805 0.926 0.424\n 2011SOL H 0.826 0.933 0.421\n 2011SOL H 0.798 0.948 0.427\n 2012SOL O 0.975 0.244 0.427\n 2012SOL H 0.981 0.264 0.423\n 2012SOL H 0.960 0.232 0.423\n 2013SOL O 0.081 0.651 0.437\n 2013SOL H 0.084 0.659 0.430\n 2013SOL H 0.059 0.657 0.439\n 2014SOL O 0.924 0.859 0.336\n 2014SOL H 0.905 0.869 0.340\n 2014SOL H 0.935 0.842 0.341\n 2015SOL O 0.804 0.025 0.152\n 2015SOL H 0.794 0.005 0.154\n 2015SOL H 0.812 0.036 0.159\n 2016SOL O 0.521 0.458 0.400\n 2016SOL H 0.527 0.436 0.397\n 2016SOL H 0.510 0.468 0.394\n 2017SOL O 0.832 0.534 0.305\n 2017SOL H 0.843 0.553 0.307\n 2017SOL H 0.841 0.515 0.309\n 2018SOL O 0.637 0.429 0.403\n 2018SOL H 0.643 0.411 0.397\n 2018SOL H 0.658 0.432 0.407\n 2019SOL O 0.990 0.869 0.223\n 2019SOL H 0.984 0.879 0.216\n 2019SOL H 1.000 0.888 0.227\n 2020SOL O 0.859 0.408 0.449\n 2020SOL H 0.838 0.415 0.447\n 2020SOL H 0.863 0.384 0.449\n 2021SOL O 0.338 0.125 0.308\n 2021SOL H 0.344 0.117 0.315\n 2021SOL H 0.317 0.114 0.307\n 2022SOL O 0.317 0.276 0.206\n 2022SOL H 0.296 0.274 0.209\n 2022SOL H 0.324 0.256 0.202\n 2023SOL O 0.311 0.721 0.409\n 2023SOL H 0.292 0.721 0.404\n 2023SOL H 0.329 0.721 0.404\n 2024SOL O 0.599 0.945 0.379\n 2024SOL H 0.587 0.943 0.372\n 2024SOL H 0.608 0.924 0.381\n 2025SOL O 0.979 0.937 0.329\n 2025SOL H 0.960 0.951 0.329\n 2025SOL H 0.973 0.919 0.324\n 2026SOL O 0.840 0.021 0.350\n 2026SOL H 0.819 0.022 0.354\n 2026SOL H 0.849 0.042 0.350\n 2027SOL O 0.902 0.143 0.367\n 2027SOL H 0.909 0.132 0.374\n 2027SOL H 0.879 0.145 0.367\n 2028SOL O 0.854 0.461 0.221\n 2028SOL H 0.852 0.438 0.221\n 2028SOL H 0.868 0.469 0.215\n 2029SOL O 0.110 0.658 0.417\n 2029SOL H 0.097 0.638 0.415\n 2029SOL H 0.132 0.652 0.417\n 2030SOL O 0.347 0.372 0.205\n 2030SOL H 0.359 0.384 0.211\n 2030SOL H 0.363 0.367 0.200\n 2031SOL O 0.677 0.313 0.441\n 2031SOL H 0.690 0.292 0.440\n 2031SOL H 0.672 0.315 0.449\n 2032SOL O 0.960 0.728 0.375\n 2032SOL H 0.953 0.750 0.378\n 2032SOL H 0.980 0.723 0.379\n 2033SOL O 0.831 0.228 0.209\n 2033SOL H 0.848 0.221 0.214\n 2033SOL H 0.821 0.249 0.211\n 2034SOL O 0.830 0.119 0.203\n 2034SOL H 0.839 0.107 0.209\n 2034SOL H 0.820 0.099 0.199\n 2035SOL O 0.191 0.933 0.152\n 2035SOL H 0.183 0.910 0.151\n 2035SOL H 0.209 0.931 0.157\n 2036SOL O 0.907 0.284 0.221\n 2036SOL H 0.912 0.279 0.228\n 2036SOL H 0.890 0.302 0.220\n 2037SOL O 0.609 0.102 0.462\n 2037SOL H 0.623 0.112 0.457\n 2037SOL H 0.619 0.099 0.469\n 2038SOL O 0.848 0.695 0.208\n 2038SOL H 0.843 0.699 0.201\n 2038SOL H 0.827 0.691 0.212\n 2039SOL O 0.140 0.083 0.191\n 2039SOL H 0.158 0.081 0.186\n 2039SOL H 0.140 0.103 0.195\n 2040SOL O 0.055 0.561 0.242\n 2040SOL H 0.048 0.540 0.239\n 2040SOL H 0.054 0.576 0.236\n 2041SOL O 0.644 0.459 0.163\n 2041SOL H 0.623 0.470 0.162\n 2041SOL H 0.645 0.453 0.171\n 2042SOL O 0.734 0.161 0.219\n 2042SOL H 0.726 0.152 0.225\n 2042SOL H 0.754 0.174 0.220\n 2043SOL O 0.933 0.901 0.362\n 2043SOL H 0.935 0.924 0.361\n 2043SOL H 0.910 0.900 0.359\n 2044SOL O 0.826 0.054 0.193\n 2044SOL H 0.831 0.055 0.185\n 2044SOL H 0.841 0.043 0.198\n 2045SOL O 0.255 0.977 0.447\n 2045SOL H 0.243 0.971 0.454\n 2045SOL H 0.249 1.000 0.446\n 2046SOL O 0.208 0.665 0.446\n 2046SOL H 0.224 0.652 0.442\n 2046SOL H 0.219 0.670 0.453\n 2047SOL O 0.220 0.265 0.388\n 2047SOL H 0.238 0.277 0.391\n 2047SOL H 0.199 0.276 0.388\n 2048SOL O 0.275 0.262 0.482\n 2048SOL H 0.267 0.278 0.476\n 2048SOL H 0.291 0.248 0.478\n 2049SOL O 0.884 0.980 0.369\n 2049SOL H 0.873 1.002 0.370\n 2049SOL H 0.895 0.971 0.375\n 2050SOL O 0.801 0.953 0.234\n 2050SOL H 0.787 0.937 0.230\n 2050SOL H 0.818 0.960 0.229\n 2051SOL O 0.133 0.547 0.385\n 2051SOL H 0.112 0.547 0.389\n 2051SOL H 0.128 0.536 0.378\n 2052SOL O 0.995 0.281 0.325\n 2052SOL H 1.016 0.291 0.322\n 2052SOL H 0.978 0.291 0.321\n 2053SOL O 0.966 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0.708 0.221\n 2186SOL H 0.205 0.700 0.217\n 2186SOL H 0.195 0.730 0.223\n 2187SOL O 0.757 0.797 0.425\n 2187SOL H 0.737 0.788 0.427\n 2187SOL H 0.760 0.798 0.417\n 2188SOL O 0.371 0.395 0.423\n 2188SOL H 0.368 0.417 0.420\n 2188SOL H 0.394 0.395 0.426\n 2189SOL O 0.645 -0.005 0.188\n 2189SOL H 0.647 0.016 0.185\n 2189SOL H 0.664 -0.009 0.193\n 2190SOL O 0.157 0.295 0.394\n 2190SOL H 0.145 0.273 0.393\n 2190SOL H 0.161 0.296 0.402\n 2191SOL O 0.459 0.814 0.277\n 2191SOL H 0.453 0.817 0.269\n 2191SOL H 0.439 0.804 0.280\n 2192SOL O 0.150 0.960 0.292\n 2192SOL H 0.142 0.982 0.291\n 2192SOL H 0.170 0.960 0.297\n 2193SOL O 0.575 0.712 0.397\n 2193SOL H 0.597 0.721 0.396\n 2193SOL H 0.559 0.729 0.395\n 2194SOL O 0.735 0.213 0.172\n 2194SOL H 0.734 0.226 0.165\n 2194SOL H 0.712 0.209 0.174\n 2195SOL O 0.066 1.004 0.331\n 2195SOL H 0.058 0.982 0.331\n 2195SOL H 0.072 1.006 0.324\n 2196SOL O 0.200 0.775 0.340\n 2196SOL H 0.188 0.782 0.346\n 2196SOL H 0.183 0.767 0.336\n 2197SOL O 0.813 0.259 0.287\n 2197SOL H 0.810 0.254 0.279\n 2197SOL H 0.791 0.256 0.291\n 2198SOL O 0.374 0.057 0.358\n 2198SOL H 0.394 0.045 0.359\n 2198SOL H 0.362 0.061 0.364\n 2199SOL O 0.364 0.680 0.421\n 2199SOL H 0.366 0.694 0.415\n 2199SOL H 0.384 0.668 0.423\n 2200SOL O 0.132 0.786 0.236\n 2200SOL H 0.115 0.788 0.230\n 2200SOL H 0.153 0.782 0.232\n 2201SOL O 0.468 0.371 0.192\n 2201SOL H 0.475 0.386 0.198\n 2201SOL H 0.478 0.376 0.185\n 2202SOL O 0.593 0.919 0.278\n 2202SOL H 0.570 0.928 0.278\n 2202SOL H 0.604 0.937 0.274\n 2203SOL O 0.572 1.006 0.241\n 2203SOL H 0.579 1.000 0.248\n 2203SOL H 0.563 0.987 0.237\n 2204SOL O 0.443 0.031 0.304\n 2204SOL H 0.419 0.032 0.303\n 2204SOL H 0.450 0.022 0.297\n 2205SOL O 0.859 0.912 0.216\n 2205SOL H 0.857 0.900 0.223\n 2205SOL H 0.856 0.894 0.210\n 2206SOL O 0.056 0.393 0.338\n 2206SOL H 0.058 0.416 0.336\n 2206SOL H 0.078 0.384 0.338\n 2207SOL O 0.086 0.926 0.313\n 2207SOL H 0.108 0.937 0.314\n 2207SOL H 0.084 0.920 0.306\n 2208SOL O 0.578 0.449 0.413\n 2208SOL H 0.558 0.457 0.409\n 2208SOL H 0.594 0.437 0.408\n 2209SOL O 0.757 0.148 0.327\n 2209SOL H 0.763 0.127 0.324\n 2209SOL H 0.770 0.165 0.323\n 2210SOL O 0.962 0.155 0.264\n 2210SOL H 0.970 0.169 0.270\n 2210SOL H 0.953 0.168 0.258\n 2211SOL O 0.508 0.835 0.292\n 2211SOL H 0.493 0.829 0.286\n 2211SOL H 0.501 0.859 0.292\n 2212SOL O 0.152 0.908 0.211\n 2212SOL H 0.166 0.922 0.216\n 2212SOL H 0.157 0.884 0.212\n 2213SOL O 0.368 0.008 0.227\n 2213SOL H 0.373 -0.015 0.225\n 2213SOL H 0.348 0.014 0.223\n 2214SOL O 0.150 0.200 0.149\n 2214SOL H 0.168 0.202 0.155\n 2214SOL H 0.153 0.176 0.148\n 2215SOL O 1.003 0.515 0.428\n 2215SOL H 0.992 0.494 0.428\n 2215SOL H 0.988 0.532 0.428\n 2216SOL O 0.341 0.413 0.396\n 2216SOL H 0.333 0.404 0.403\n 2216SOL H 0.324 0.416 0.390\n 2217SOL O 0.804 0.323 0.291\n 2217SOL H 0.788 0.338 0.288\n 2217SOL H 0.801 0.301 0.289\n 2218SOL O 0.737 0.792 0.250\n 2218SOL H 0.733 0.801 0.257\n 2218SOL H 0.747 0.771 0.251\n 2219SOL O 0.258 0.631 0.466\n 2219SOL H 0.251 0.615 0.460\n 2219SOL H 0.238 0.636 0.469\n 2220SOL O 0.576 0.722 0.321\n 2220SOL H 0.595 0.710 0.324\n 2220SOL H 0.566 0.705 0.316\n 2221SOL O 0.710 0.610 0.163\n 2221SOL H 0.724 0.601 0.157\n 2221SOL H 0.687 0.601 0.161\n 2222SOL O 0.973 0.051 0.208\n 2222SOL H 0.968 0.031 0.204\n 2222SOL H 0.973 0.066 0.202\n 2223SOL O 0.072 0.932 0.351\n 2223SOL H 0.064 0.929 0.344\n 2223SOL H 0.062 0.954 0.354\n 2224SOL O 0.761 0.505 0.362\n 2224SOL H 0.765 0.520 0.368\n 2224SOL H 0.738 0.499 0.364\n 2225SOL O 0.180 0.068 0.270\n 2225SOL H 0.174 0.065 0.263\n 2225SOL H 0.203 0.068 0.272';var cell=ChemDoodle.readCIF(Fmol, 1,1,1);Mol8.loadContent([cell.molecule], [cell.unitCell]);var $=function(id){return document.getElementById(id)};function setSupercell8(){var cell=ChemDoodle.readCIF(Fmol, $("Mol8x").value, $("Mol8y").value, $("Mol8z").value);Mol8.loadContent([cell.molecule], [cell.unitCell]);Mol8.repaint()}function setModel8(model){Mol8.specs.set3DRepresentation(model);Mol8.setupScene();Mol8.repaint()}function setProj8(yesPers){Mol8.specs.projectionPerspective_3D = yesPers;Mol8.setupScene();Mol8.repaint()}</script><br><table>视图: <input type="radio" name="group2" onclick="setProj8(true)">投影<input type="radio" name="group2" onclick="setProj8(false)" checked="">正交<br>模型: <input type="radio" name="model" onclick="setModel8('Ball and Stick')" checked="">球棍<input type="radio" name="model" onclick="setModel8('van der Waals Spheres')">范德华球<input type="radio" name="model" onclick="setModel8('Stick')">棍状<input type="radio" name="model" onclick="setModel8('Wireframe')">线框<input type="radio" name="model" onclick="setModel8('Line')">线型<br>左键: 转动 滚轮: 缩放 双击: 开关自动旋转 Alt+左键: 移动</table><br><figurecaption>Fig.8</figurecaption></figure>评论
- 2015-11-15 15:45:10
逗比大懒猪 这个chemdoodle是webgl的么, 一点都不卡啊~
- 2015-11-16 02:42:30
Jerkwin 还行. 但是如果我开启旋转的话, 这么多构型就有点卡了.
- 2015-11-16 03:28:32
逗比大懒猪 起码比我用jsmol要好啊!
- 2015-11-16 04:29:48
Jerkwin jsmol功能更强大, 但是我觉得现在还不是很成熟, 只用于简单地显示下构型大材小用了. 另外, 我看到你发了有关amber使用的几篇博文, 不介意的话, 我转载推荐下, 因为我的GROMACS群里有人询问如何使用.
- 2015-11-16 09:47:51
逗比大懒猪 不介意..但是没写完..过几天吧.
- 2015-11-16 12:02:33
Jerkwin 好, 写完了告诉我一声.