# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 6.229266 3.184466 20.011848 14.574563 0.796301 7.729654 2 0.000000 3.184466 9.123571 6.698853 0.823550 162.837722 3 0.000000 9.553397 9.123571 6.698980 0.823550 158.498111 4 3.114633 3.184466 9.123571 6.698461 0.823550 155.588398 5 3.114633 9.553397 9.123571 6.698685 0.823550 152.218600 6 6.229266 3.184466 9.123571 6.698186 0.823550 156.026574 7 6.229266 9.553397 9.123571 6.698540 0.823550 151.598774 8 9.343898 3.184466 9.123571 6.698465 0.823550 149.147760 9 9.343898 9.553397 9.123571 6.698687 0.823550 145.761876 10 1.557316 1.210237 10.287920 6.851667 0.848779 17.413075 11 1.557316 7.579169 10.287920 6.853429 0.848779 17.508198 12 4.671949 1.210237 10.287920 6.851712 0.848779 17.346516 13 4.671949 7.579169 10.287920 6.853336 0.848779 17.416125 14 7.786582 1.210237 10.287920 6.851712 0.848779 17.346516 15 7.786582 7.579169 10.287920 6.853336 0.848779 17.416403 16 10.901215 1.210237 10.287920 6.851667 0.848779 17.413075 17 10.901215 7.579169 10.287920 6.853429 0.848779 17.508198 18 1.557316 5.158694 10.287920 6.851667 0.848779 17.413075 19 1.557316 11.527626 10.287920 6.853429 0.848779 17.508475 20 4.671949 5.158694 10.287920 6.851712 0.848779 17.346516 21 4.671949 11.527626 10.287920 6.853336 0.848779 17.416125 22 7.786582 5.158694 10.287920 6.851712 0.848779 17.346239 23 7.786582 11.527626 10.287920 6.853336 0.848779 17.416403 24 10.901215 5.158694 10.287920 6.851667 0.848779 17.412797 25 10.901215 11.527626 10.287920 6.853429 0.848779 17.508475 26 0.000000 3.184466 11.548407 6.853921 0.884945 10.674033 27 0.000000 9.553397 11.548407 6.853829 0.884945 10.674033 28 3.114633 3.184466 11.548407 6.854043 0.884945 10.671814 29 3.114633 9.553397 11.548407 6.853934 0.884945 10.674587 30 6.229266 3.184466 11.548407 6.853515 0.884945 10.671814 31 6.229266 9.553397 11.548407 6.853993 0.884945 10.674033 32 9.343898 3.184466 11.548407 6.854043 0.884945 10.671814 33 9.343898 9.553397 11.548407 6.853934 0.884945 10.674587 34 0.000000 0.000000 12.326970 6.795510 0.855376 10.012885 35 0.000000 6.368932 12.326970 6.795510 0.855376 10.012885 36 3.114633 0.000000 12.326970 6.794995 0.855376 10.012053 37 3.114633 6.368932 12.326970 6.794995 0.855376 10.012053 38 6.229266 0.000000 12.326970 6.794584 0.855376 10.011776 39 6.229266 6.368932 12.326970 6.794584 0.855376 10.011776 40 9.343898 0.000000 12.326970 6.794995 0.855376 10.012053 41 9.343898 6.368932 12.326970 6.794995 0.855376 10.012053 42 1.557316 1.949810 13.513892 6.809252 0.864615 10.247504 43 1.557316 8.318742 13.513892 6.809443 0.864615 10.248891 44 4.671949 1.949810 13.513892 6.809726 0.864615 10.249168 45 4.671949 8.318742 13.513892 6.809337 0.864615 10.248891 46 7.786582 1.949810 13.513892 6.809726 0.864615 10.249168 47 7.786582 8.318742 13.513892 6.809337 0.864615 10.248891 48 10.901215 1.949810 13.513892 6.809252 0.864615 10.247504 49 10.901215 8.318742 13.513892 6.809443 0.864615 10.248891 50 1.557316 4.419121 13.513892 6.809252 0.864615 10.247504 51 1.557316 10.788053 13.513892 6.809443 0.864615 10.248891 52 4.671949 4.419121 13.513892 6.809726 0.864615 10.249168 53 4.671949 10.788053 13.513892 6.809337 0.864615 10.248891 54 7.786582 4.419121 13.513892 6.809726 0.864615 10.249168 55 7.786582 10.788053 13.513892 6.809337 0.864615 10.248891 56 10.901215 4.419121 13.513892 6.809252 0.864615 10.247504 57 10.901215 10.788053 13.513892 6.809443 0.864615 10.248891 58 0.000000 0.000000 14.784274 6.816718 0.870154 10.185383 59 0.000000 6.368932 14.784274 6.816718 0.870154 10.185383 60 3.114633 0.000000 14.784274 6.816787 0.870154 10.185937 61 3.114633 6.368932 14.784274 6.816787 0.870154 10.185937 62 6.229266 0.000000 14.784274 6.816722 0.870154 10.185660 63 6.229266 6.368932 14.784274 6.816722 0.870154 10.185660 64 9.343898 0.000000 14.784274 6.816787 0.870154 10.185937 65 9.343898 6.368932 14.784274 6.816787 0.870154 10.185937 66 0.000000 3.184466 15.454083 6.816372 0.874777 10.344291 67 0.000000 9.553397 15.454083 6.815485 0.874777 10.343182 68 3.114633 3.184466 15.454083 6.815994 0.874777 10.343182 69 3.114633 9.553397 15.454083 6.815526 0.874777 10.343182 70 6.229266 3.184466 15.454083 6.813108 0.874777 10.332643 71 6.229266 9.553397 15.454083 6.815299 0.874777 10.340963 72 9.343898 3.184466 15.454083 6.815994 0.874777 10.343182 73 9.343898 9.553397 15.454083 6.815526 0.874777 10.343182 74 1.557316 1.240260 16.711508 6.807189 0.868605 10.201190 75 1.557316 7.609192 16.711508 6.807171 0.868605 10.201190 76 4.671949 1.240260 16.711508 6.806136 0.868605 10.203409 77 4.671949 7.609192 16.711508 6.807361 0.868605 10.202022 78 7.786582 1.240260 16.711508 6.806136 0.868605 10.203409 79 7.786582 7.609192 16.711508 6.807361 0.868605 10.202022 80 10.901215 1.240260 16.711508 6.807189 0.868605 10.201190 81 10.901215 7.609192 16.711508 6.807171 0.868605 10.201190 82 1.557316 5.128671 16.711508 6.807189 0.868605 10.201190 83 1.557316 11.497603 16.711508 6.807171 0.868605 10.201190 84 4.671949 5.128671 16.711508 6.806136 0.868605 10.203409 85 4.671949 11.497603 16.711508 6.807361 0.868605 10.202022 86 7.786582 5.128671 16.711508 6.806136 0.868605 10.203409 87 7.786582 11.497603 16.711508 6.807361 0.868605 10.202022 88 10.901215 5.128671 16.711508 6.807189 0.868605 10.201190 89 10.901215 11.497603 16.711508 6.807171 0.868605 10.201190 90 0.000000 3.184466 17.971655 6.862011 0.868880 10.565321 91 0.000000 9.553397 17.971655 6.862440 0.868880 10.563657 92 3.114633 3.184466 17.971655 6.857748 0.868880 10.560051 93 3.114633 9.553397 17.971655 6.862564 0.868880 10.564211 94 6.229266 3.184466 17.971655 6.791244 0.868076 10.898945 95 6.229266 9.553397 17.971655 6.862881 0.868880 10.566984 96 9.343898 3.184466 17.971655 6.857748 0.868880 10.560051 97 9.343898 9.553397 17.971655 6.862564 0.868880 10.564211 98 0.000000 0.000000 18.647834 6.824899 0.867495 10.323214 99 0.000000 6.368932 18.647834 6.824899 0.867495 10.323214 100 3.114633 0.000000 18.647834 6.822673 0.867495 10.313230 101 3.114633 6.368932 18.647834 6.822673 0.867495 10.313230 102 6.229266 0.000000 18.647834 6.818673 0.867495 10.345955 103 6.229266 6.368932 18.647834 6.818673 0.867495 10.345955 104 9.343898 0.000000 18.647834 6.822673 0.867495 10.313230 105 9.343898 6.368932 18.647834 6.822673 0.867495 10.313230 106 1.557316 1.962319 19.834509 6.824161 0.855454 10.599709 107 1.557316 8.331250 19.834509 6.821547 0.855454 10.612743 108 4.671949 1.962319 19.834509 6.817980 0.855454 11.079762 109 4.671949 8.331250 19.834509 6.822210 0.855454 10.611634 110 7.786582 1.962319 19.834509 6.817980 0.855454 11.079762 111 7.786582 8.331250 19.834509 6.822210 0.855454 10.611634 112 10.901215 1.962319 19.834509 6.824161 0.855454 10.599709 113 10.901215 8.331250 19.834509 6.821547 0.855454 10.612743 114 1.557316 4.406613 19.834509 6.824161 0.855454 10.599709 115 1.557316 10.775544 19.834509 6.821547 0.855454 10.612743 116 4.671949 4.406613 19.834509 6.817980 0.855454 11.079762 117 4.671949 10.775544 19.834509 6.822210 0.855454 10.611634 118 7.786582 4.406613 19.834509 6.817980 0.855454 11.079762 119 7.786582 10.775544 19.834509 6.822210 0.855454 10.611634 120 10.901215 4.406613 19.834509 6.824161 0.855454 10.599709 121 10.901215 10.775544 19.834509 6.821547 0.855454 10.612743 122 0.000000 0.000000 21.030152 6.647780 0.825781 45.212872 123 0.000000 6.368932 21.030152 6.647780 0.825781 45.212872 124 3.114633 0.000000 21.030152 6.643137 0.825781 44.686505 125 3.114633 6.368932 21.030152 6.643137 0.825781 44.686505 126 6.229266 0.000000 21.030152 6.634529 0.825781 43.822077 127 6.229266 6.368932 21.030152 6.634529 0.825781 43.822077 128 9.343898 0.000000 21.030152 6.643137 0.825781 44.424986 129 9.343898 6.368932 21.030152 6.643137 0.825781 44.424986 130 0.000000 3.184466 21.708835 6.486876 0.771842 154.556742 131 0.000000 9.553397 21.708835 6.490033 0.771842 153.093566 132 3.114633 3.184466 21.708835 6.486070 0.771842 150.521637 133 3.114633 9.553397 21.708835 6.489883 0.771842 147.655187 134 6.229266 3.184466 21.708835 6.411428 0.836263 160.382824 135 6.229266 9.553397 21.708835 6.489999 0.771842 148.136071 136 9.343898 3.184466 21.708835 6.486075 0.771842 146.233332 137 9.343898 9.553397 21.708835 6.489886 0.771842 143.135314 138 0.000000 0.000000 10.447449 6.471986 0.941054 24.853199 139 0.000000 6.368932 10.447449 6.471986 0.941054 24.853476 140 3.114633 0.000000 10.447449 6.472068 0.941054 24.857082 141 3.114633 6.368932 10.447449 6.472068 0.941054 24.857359 142 6.229266 0.000000 10.447449 6.471896 0.941054 24.817979 143 6.229266 6.368932 10.447449 6.471896 0.941054 24.817979 144 9.343898 0.000000 10.447449 6.472068 0.941054 24.857359 145 9.343898 6.368932 10.447449 6.472068 0.941054 24.857914 146 1.557316 3.184466 10.229570 6.274807 0.926409 12.882386 147 1.557316 9.553397 10.229570 6.274633 0.926409 12.863251 148 4.671949 3.184466 10.229570 6.274721 0.926409 12.901522 149 4.671949 9.553397 10.229570 6.275610 0.926409 12.886546 150 7.786582 3.184466 10.229570 6.274721 0.926409 12.901522 151 7.786582 9.553397 10.229570 6.275610 0.926409 12.886546 152 10.901215 3.184466 10.229570 6.274807 0.926409 12.882386 153 10.901215 9.553397 10.229570 6.274633 0.926409 12.863251 154 1.557316 0.000000 13.553225 6.359078 0.945123 11.083367 155 1.557316 6.368932 13.553225 6.359078 0.945123 11.083367 156 4.671949 0.000000 13.553225 6.359509 0.945123 11.082812 157 4.671949 6.368932 13.553225 6.359509 0.945123 11.082812 158 7.786582 0.000000 13.553225 6.359509 0.945123 11.082812 159 7.786582 6.368932 13.553225 6.359509 0.945123 11.082812 160 10.901215 0.000000 13.553225 6.359078 0.945123 11.083367 161 10.901215 6.368932 13.553225 6.359078 0.945123 11.083367 162 0.000000 3.184466 13.499946 6.383371 0.974897 11.214543 163 0.000000 9.553397 13.499946 6.382659 0.974897 11.210105 164 3.114633 3.184466 13.499946 6.382632 0.974897 11.206223 165 3.114633 9.553397 13.499946 6.381215 0.974897 11.199567 166 6.229266 3.184466 13.499946 6.380894 0.974897 11.194020 167 6.229266 9.553397 13.499946 6.379662 0.974897 11.189029 168 9.343898 3.184466 13.499946 6.382632 0.974897 11.206223 169 9.343898 9.553397 13.499946 6.381215 0.974897 11.199567 170 0.000000 0.000000 16.724094 6.391668 0.974812 11.152421 171 0.000000 6.368932 16.724094 6.391668 0.974812 11.152421 172 3.114633 0.000000 16.724094 6.388434 0.974812 11.135782 173 3.114633 6.368932 16.724094 6.388434 0.974812 11.135782 174 6.229266 0.000000 16.724094 6.384558 0.974812 11.126353 175 6.229266 6.368932 16.724094 6.384558 0.974812 11.126353 176 9.343898 0.000000 16.724094 6.388434 0.974812 11.135782 177 9.343898 6.368932 16.724094 6.388434 0.974812 11.135782 178 1.557316 3.184466 16.708942 6.357475 0.959100 11.150480 179 1.557316 9.553397 16.708942 6.358965 0.959100 11.154640 180 4.671949 3.184466 16.708942 6.338069 0.976342 11.131899 181 4.671949 9.553397 16.708942 6.359367 0.959100 11.156859 182 7.786582 3.184466 16.708942 6.338069 0.976342 11.131899 183 7.786582 9.553397 16.708942 6.359367 0.959100 11.156859 184 10.901215 3.184466 16.708942 6.357475 0.959100 11.150480 185 10.901215 9.553397 16.708942 6.358965 0.959100 11.154640 186 1.557316 0.000000 19.932904 6.256804 0.919322 12.064549 187 1.557316 6.368932 19.932904 6.256804 0.919322 12.064549 188 4.671949 0.000000 19.932904 6.240635 0.919322 11.990503 189 4.671949 6.368932 19.932904 6.240635 0.919322 11.990503 190 7.786582 0.000000 19.932904 6.240635 0.919322 11.990503 191 7.786582 6.368932 19.932904 6.240635 0.919322 11.990503 192 10.901215 0.000000 19.932904 6.256804 0.919322 12.064549 193 10.901215 6.368932 19.932904 6.256804 0.919322 12.064549 194 0.000000 3.184466 20.011848 6.107147 0.860723 10.413623 195 0.000000 9.553397 20.011848 6.110284 0.860723 10.424161 196 3.114633 3.184466 20.011848 6.092433 0.860723 10.459659 197 3.114633 9.553397 20.011848 6.113293 0.860723 11.727597 198 6.229266 9.553397 20.011848 6.120013 0.860723 13.261769 199 9.343898 3.184466 20.011848 6.092433 0.860723 10.459659 200 9.343898 9.553397 20.011848 6.113293 0.860723 11.727597 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 1336.0000