LAMMPS data file created by Raghvender using ADF processed .xyz format 360 atoms 180 bonds 2 bond types 4 atom types 0.00000 14.14900 xlo xhi 0.00000 14.14900 ylo yhi 0.00000 14.14900 zlo zhi Masses 1 15.999 # O 2 0.001 # O_sh 3 127.600 # Te 4 0.001 # Te_sh Atoms # full 1 1 1 1.12258100 5.344237 6.504040 -5.331155 # O 2 1 2 -3.12258100 5.344237 6.504040 -5.331155 # O_sh 3 1 3 5.97541500 4.351155 -3.304287 1.716121 # Te 4 1 4 -1.97541500 4.351155 -3.304287 1.716121 # Te_sh 5 1 1 1.12258100 1.795379 0.892171 -0.403918 # O 6 1 2 -3.12258100 1.795379 0.892171 -0.403918 # O_sh 7 1 1 1.12258100 2.876685 3.345215 -0.892120 # O 8 1 2 -3.12258100 2.876685 3.345215 -0.892120 # O_sh 9 1 3 5.97541500 -4.734963 0.340986 -6.468490 # Te 10 1 4 -1.97541500 -4.734963 0.340986 -6.468490 # Te_sh 11 1 1 1.12258100 -6.640264 5.222030 1.565126 # O 12 1 2 -3.12258100 -6.640264 5.222030 1.565126 # O_sh 13 1 1 1.12258100 4.987619 5.896691 3.202555 # O 14 1 2 -3.12258100 4.987619 5.896691 3.202555 # O_sh 15 1 3 5.97541500 1.604088 -0.848764 1.515514 # Te 16 1 4 -1.97541500 1.604088 -0.848764 1.515514 # Te_sh 17 1 1 1.12258100 3.524037 4.830844 -6.720256 # O 18 1 2 -3.12258100 3.524037 4.830844 -6.720256 # O_sh 19 1 1 1.12258100 0.410109 -4.553491 3.173767 # O 20 1 2 -3.12258100 0.410109 -4.553491 3.173767 # O_sh 21 1 3 5.97541500 -1.296873 -3.164388 6.858406 # Te 22 1 4 -1.97541500 -1.296873 -3.164388 6.858406 # Te_sh 23 1 1 1.12258100 -2.775874 2.419365 -0.004498 # O 24 1 2 -3.12258100 -2.775874 2.419365 -0.004498 # O_sh 25 1 1 1.12258100 -6.902747 5.151237 -3.180613 # O 26 1 2 -3.12258100 -6.902747 5.151237 -3.180613 # O_sh 27 1 3 5.97541500 3.721115 -6.389205 4.578875 # Te 28 1 4 -1.97541500 3.721115 -6.389205 4.578875 # Te_sh 29 1 1 1.12258100 5.316261 6.770096 0.601606 # O 30 1 2 -3.12258100 5.316261 6.770096 0.601606 # O_sh 31 1 1 1.12258100 -6.748444 3.425435 3.788365 # O 32 1 2 -3.12258100 -6.748444 3.425435 3.788365 # O_sh 33 1 3 5.97541500 1.342055 1.710833 4.172750 # Te 34 1 4 -1.97541500 1.342055 1.710833 4.172750 # Te_sh 35 1 1 1.12258100 -4.576790 -6.739676 2.329860 # O 36 1 2 -3.12258100 -4.576790 -6.739676 2.329860 # O_sh 37 1 1 1.12258100 -6.594025 -6.120617 0.604224 # O 38 1 2 -3.12258100 -6.594025 -6.120617 0.604224 # O_sh 39 1 3 5.97541500 1.828120 -3.715224 4.055320 # Te 40 1 4 -1.97541500 1.828120 -3.715224 4.055320 # Te_sh 41 1 1 1.12258100 -5.100512 1.785314 1.983691 # O 42 1 2 -3.12258100 -5.100512 1.785314 1.983691 # O_sh 43 1 1 1.12258100 3.143146 -4.613322 2.677035 # O 44 1 2 -3.12258100 3.143146 -4.613322 2.677035 # O_sh 45 1 3 5.97541500 -2.406185 6.775988 -3.477745 # Te 46 1 4 -1.97541500 -2.406185 6.775988 -3.477745 # Te_sh 47 1 1 1.12258100 -2.257188 -2.894337 -2.004397 # O 48 1 2 -3.12258100 -2.257188 -2.894337 -2.004397 # O_sh 49 1 1 1.12258100 6.801267 -3.640338 -4.014384 # O 50 1 2 -3.12258100 6.801267 -3.640338 -4.014384 # O_sh 51 1 3 5.97541500 -0.437233 -2.443402 -0.909098 # Te 52 1 4 -1.97541500 -0.437233 -2.443402 -0.909098 # Te_sh 53 1 1 1.12258100 6.032731 0.749816 4.533841 # O 54 1 2 -3.12258100 6.032731 0.749816 4.533841 # O_sh 55 1 1 1.12258100 2.953901 4.123309 3.822465 # O 56 1 2 -3.12258100 2.953901 4.123309 3.822465 # O_sh 57 1 3 5.97541500 6.096300 0.463205 6.574725 # Te 58 1 4 -1.97541500 6.096300 0.463205 6.574725 # Te_sh 59 1 1 1.12258100 -3.033546 -5.458431 -2.728530 # O 60 1 2 -3.12258100 -3.033546 -5.458431 -2.728530 # O_sh 61 1 1 1.12258100 -0.488606 1.638028 4.803202 # O 62 1 2 -3.12258100 -0.488606 1.638028 4.803202 # O_sh 63 1 3 5.97541500 4.184912 -0.370266 -4.014405 # Te 64 1 4 -1.97541500 4.184912 -0.370266 -4.014405 # Te_sh 65 1 1 1.12258100 0.124082 3.983996 -3.950988 # O 66 1 2 -3.12258100 0.124082 3.983996 -3.950988 # O_sh 67 1 1 1.12258100 -3.746187 4.690216 2.263750 # O 68 1 2 -3.12258100 -3.746187 4.690216 2.263750 # O_sh 69 1 3 5.97541500 6.531554 6.648024 2.294289 # Te 70 1 4 -1.97541500 6.531554 6.648024 2.294289 # Te_sh 71 1 1 1.12258100 -3.627380 -3.834987 5.594224 # O 72 1 2 -3.12258100 -3.627380 -3.834987 5.594224 # O_sh 73 1 1 1.12258100 -3.238060 -2.167355 2.970813 # O 74 1 2 -3.12258100 -3.238060 -2.167355 2.970813 # O_sh 75 1 3 5.97541500 0.128490 5.632347 -0.059587 # Te 76 1 4 -1.97541500 0.128490 5.632347 -0.059587 # Te_sh 77 1 1 1.12258100 -4.205758 -0.108041 -4.449815 # O 78 1 2 -3.12258100 -4.205758 -0.108041 -4.449815 # O_sh 79 1 1 1.12258100 5.003146 2.183730 -7.071840 # O 80 1 2 -3.12258100 5.003146 2.183730 -7.071840 # O_sh 81 1 3 5.97541500 6.232887 -2.393238 -1.958530 # Te 82 1 4 -1.97541500 6.232887 -2.393238 -1.958530 # Te_sh 83 1 1 1.12258100 4.829973 1.314916 -0.577173 # O 84 1 2 -3.12258100 4.829973 1.314916 -0.577173 # O_sh 85 1 1 1.12258100 6.607542 -1.538374 6.187071 # O 86 1 2 -3.12258100 6.607542 -1.538374 6.187071 # O_sh 87 1 3 5.97541500 1.154997 5.214557 3.316821 # Te 88 1 4 -1.97541500 1.154997 5.214557 3.316821 # Te_sh 89 1 1 1.12258100 -0.550891 -0.646548 -1.415478 # O 90 1 2 -3.12258100 -0.550891 -0.646548 -1.415478 # O_sh 91 1 1 1.12258100 -2.255504 1.644305 2.188777 # O 92 1 2 -3.12258100 -2.255504 1.644305 2.188777 # O_sh 93 1 3 5.97541500 -4.885278 -5.076957 1.455542 # Te 94 1 4 -1.97541500 -4.885278 -5.076957 1.455542 # Te_sh 95 1 1 1.12258100 -6.263345 -4.908718 6.137954 # O 96 1 2 -3.12258100 -6.263345 -4.908718 6.137954 # O_sh 97 1 1 1.12258100 -1.904602 0.900783 -5.565194 # O 98 1 2 -3.12258100 -1.904602 0.900783 -5.565194 # O_sh 99 1 3 5.97541500 -6.161348 5.180243 5.385431 # Te 100 1 4 -1.97541500 -6.161348 5.180243 5.385431 # Te_sh 101 1 1 1.12258100 -6.340993 -0.424407 -1.789771 # O 102 1 2 -3.12258100 -6.340993 -0.424407 -1.789771 # O_sh 103 1 1 1.12258100 2.867930 -4.994658 -3.009854 # O 104 1 2 -3.12258100 2.867930 -4.994658 -3.009854 # O_sh 105 1 3 5.97541500 -5.996123 -4.749197 -3.527383 # Te 106 1 4 -1.97541500 -5.996123 -4.749197 -3.527383 # Te_sh 107 1 1 1.12258100 -0.895960 4.328531 1.351998 # O 108 1 2 -3.12258100 -0.895960 4.328531 1.351998 # O_sh 109 1 1 1.12258100 1.745047 -2.599946 2.343538 # O 110 1 2 -3.12258100 1.745047 -2.599946 2.343538 # O_sh 111 1 3 5.97541500 1.196917 -5.325399 0.945732 # Te 112 1 4 -1.97541500 1.196917 -5.325399 0.945732 # Te_sh 113 1 1 1.12258100 -4.572719 2.730316 4.960077 # O 114 1 2 -3.12258100 -4.572719 2.730316 4.960077 # O_sh 115 1 1 1.12258100 6.219239 -1.729733 0.021980 # O 116 1 2 -3.12258100 6.219239 -1.729733 0.021980 # O_sh 117 1 3 5.97541500 5.269636 5.790279 -3.465353 # Te 118 1 4 -1.97541500 5.269636 5.790279 -3.465353 # Te_sh 119 1 1 1.12258100 -0.157073 3.688827 -1.013556 # O 120 1 2 -3.12258100 -0.157073 3.688827 -1.013556 # O_sh 121 1 1 1.12258100 1.507036 5.786109 1.314036 # O 122 1 2 -3.12258100 1.507036 5.786109 1.314036 # O_sh 123 1 3 5.97541500 -0.724922 -6.514036 -5.982404 # Te 124 1 4 -1.97541500 -0.724922 -6.514036 -5.982404 # Te_sh 125 1 1 1.12258100 2.312979 -5.260808 5.160956 # O 126 1 2 -3.12258100 2.312979 -5.260808 5.160956 # O_sh 127 1 1 1.12258100 -4.789305 2.895094 -3.894350 # O 128 1 2 -3.12258100 -4.789305 2.895094 -3.894350 # O_sh 129 1 3 5.97541500 -2.712366 6.555573 2.532597 # Te 130 1 4 -1.97541500 -2.712366 6.555573 2.532597 # Te_sh 131 1 1 1.12258100 -0.385797 -4.121982 5.541587 # O 132 1 2 -3.12258100 -0.385797 -4.121982 5.541587 # O_sh 133 1 1 1.12258100 -4.454367 1.512386 -1.533293 # O 134 1 2 -3.12258100 -4.454367 1.512386 -1.533293 # O_sh 135 1 3 5.97541500 0.901392 4.579612 -7.033487 # Te 136 1 4 -1.97541500 0.901392 4.579612 -7.033487 # Te_sh 137 1 1 1.12258100 4.686970 -1.239621 -2.460198 # O 138 1 2 -3.12258100 4.686970 -1.239621 -2.460198 # O_sh 139 1 1 1.12258100 3.783401 7.056575 -1.448387 # O 140 1 2 -3.12258100 3.783401 7.056575 -1.448387 # O_sh 141 1 3 5.97541500 3.370034 1.992752 0.363242 # Te 142 1 4 -1.97541500 3.370034 1.992752 0.363242 # Te_sh 143 1 1 1.12258100 2.909375 6.282090 -4.042708 # O 144 1 2 -3.12258100 2.909375 6.282090 -4.042708 # O_sh 145 1 1 1.12258100 -4.201837 6.067861 5.444787 # O 146 1 2 -3.12258100 -4.201837 6.067861 5.444787 # O_sh 147 1 3 5.97541500 -1.537372 3.342581 -4.613502 # Te 148 1 4 -1.97541500 -1.537372 3.342581 -4.613502 # Te_sh 149 1 1 1.12258100 4.865627 4.019395 -3.983475 # O 150 1 2 -3.12258100 4.865627 4.019395 -3.983475 # O_sh 151 1 1 1.12258100 -2.190813 4.181230 5.089564 # O 152 1 2 -3.12258100 -2.190813 4.181230 5.089564 # O_sh 153 1 3 5.97541500 5.292696 -3.262484 5.286903 # Te 154 1 4 -1.97541500 5.292696 -3.262484 5.286903 # Te_sh 155 1 1 1.12258100 5.592240 -1.470702 -5.180435 # O 156 1 2 -3.12258100 5.592240 -1.470702 -5.180435 # O_sh 157 1 1 1.12258100 -4.598331 -3.458422 -3.906907 # O 158 1 2 -3.12258100 -4.598331 -3.458422 -3.906907 # O_sh 159 1 3 5.97541500 -2.655029 2.441019 4.596988 # Te 160 1 4 -1.97541500 -2.655029 2.441019 4.596988 # Te_sh 161 1 1 1.12258100 6.932396 -6.517617 -2.260810 # O 162 1 2 -3.12258100 6.932396 -6.517617 -2.260810 # O_sh 163 1 1 1.12258100 1.836112 -0.130674 3.908997 # O 164 1 2 -3.12258100 1.836112 -0.130674 3.908997 # O_sh 165 1 3 5.97541500 -7.049077 -0.078015 0.407966 # Te 166 1 4 -1.97541500 -7.049077 -0.078015 0.407966 # Te_sh 167 1 1 1.12258100 4.279873 -6.789365 6.320003 # O 168 1 2 -3.12258100 4.279873 -6.789365 6.320003 # O_sh 169 1 1 1.12258100 0.761768 2.279312 2.429264 # O 170 1 2 -3.12258100 0.761768 2.279312 2.429264 # O_sh 171 1 3 5.97541500 6.946180 -6.169272 -6.823594 # Te 172 1 4 -1.97541500 6.946180 -6.169272 -6.823594 # Te_sh 173 1 1 1.12258100 -4.532604 6.349811 -2.868106 # O 174 1 2 -3.12258100 -4.532604 6.349811 -2.868106 # O_sh 175 1 1 1.12258100 -4.784151 4.376592 -0.553379 # O 176 1 2 -3.12258100 -4.784151 4.376592 -0.553379 # O_sh 177 1 3 5.97541500 -5.219620 3.945845 1.307593 # Te 178 1 4 -1.97541500 -5.219620 3.945845 1.307593 # Te_sh 179 1 1 1.12258100 -2.280132 -5.793218 3.699570 # O 180 1 2 -3.12258100 -2.280132 -5.793218 3.699570 # O_sh 181 1 1 1.12258100 -2.496219 1.490287 6.270535 # O 182 1 2 -3.12258100 -2.496219 1.490287 6.270535 # O_sh 183 1 3 5.97541500 2.652476 -3.468623 -1.896655 # Te 184 1 4 -1.97541500 2.652476 -3.468623 -1.896655 # Te_sh 185 1 1 1.12258100 -6.222774 6.302785 7.038366 # O 186 1 2 -3.12258100 -6.222774 6.302785 7.038366 # O_sh 187 1 1 1.12258100 0.533607 -6.542576 -0.495037 # O 188 1 2 -3.12258100 0.533607 -6.542576 -0.495037 # O_sh 189 1 3 5.97541500 -6.005046 1.124014 -2.779310 # Te 190 1 4 -1.97541500 -6.005046 1.124014 -2.779310 # Te_sh 191 1 1 1.12258100 -0.673234 6.353948 3.380926 # O 192 1 2 -3.12258100 -0.673234 6.353948 3.380926 # O_sh 193 1 1 1.12258100 -6.194061 1.182092 6.120821 # O 194 1 2 -3.12258100 -6.194061 1.182092 6.120821 # O_sh 195 1 3 5.97541500 -1.052758 2.482366 0.960387 # Te 196 1 4 -1.97541500 -1.052758 2.482366 0.960387 # Te_sh 197 1 1 1.12258100 -4.038327 -1.182486 6.926720 # O 198 1 2 -3.12258100 -4.038327 -1.182486 6.926720 # O_sh 199 1 1 1.12258100 -0.893467 -4.568869 -5.816536 # O 200 1 2 -3.12258100 -0.893467 -4.568869 -5.816536 # O_sh 201 1 3 5.97541500 1.290844 0.039842 -2.131611 # Te 202 1 4 -1.97541500 1.290844 0.039842 -2.131611 # Te_sh 203 1 1 1.12258100 3.880046 1.812990 3.041443 # O 204 1 2 -3.12258100 3.880046 1.812990 3.041443 # O_sh 205 1 1 1.12258100 2.498949 -1.944231 -3.499324 # O 206 1 2 -3.12258100 2.498949 -1.944231 -3.499324 # O_sh 207 1 3 5.97541500 -5.937228 6.137445 -1.695723 # Te 208 1 4 -1.97541500 -5.937228 6.137445 -1.695723 # Te_sh 209 1 1 1.12258100 -1.953827 6.433987 -1.494096 # O 210 1 2 -3.12258100 -1.953827 6.433987 -1.494096 # O_sh 211 1 1 1.12258100 4.054711 -0.107214 5.903437 # O 212 1 2 -3.12258100 4.054711 -0.107214 5.903437 # O_sh 213 1 3 5.97541500 -2.429497 -5.854161 -0.680885 # Te 214 1 4 -1.97541500 -2.429497 -5.854161 -0.680885 # Te_sh 215 1 1 1.12258100 4.535082 3.879398 1.344239 # O 216 1 2 -3.12258100 4.535082 3.879398 1.344239 # O_sh 217 1 1 1.12258100 -6.477272 -0.201747 -5.889367 # O 218 1 2 -3.12258100 -6.477272 -0.201747 -5.889367 # O_sh 219 1 3 5.97541500 6.823799 -2.407819 -6.126421 # Te 220 1 4 -1.97541500 6.823799 -2.407819 -6.126421 # Te_sh 221 1 1 1.12258100 1.427420 0.965635 6.303919 # O 222 1 2 -3.12258100 1.427420 0.965635 6.303919 # O_sh 223 1 1 1.12258100 -6.455850 6.503868 4.158574 # O 224 1 2 -3.12258100 -6.455850 6.503868 4.158574 # O_sh 225 1 3 5.97541500 -3.357213 3.028855 -1.750413 # Te 226 1 4 -1.97541500 -3.357213 3.028855 -1.750413 # Te_sh 227 1 1 1.12258100 -1.912085 -1.782607 5.262271 # O 228 1 2 -3.12258100 -1.912085 -1.782607 5.262271 # O_sh 229 1 1 1.12258100 -1.882023 -7.077161 0.912781 # O 230 1 2 -3.12258100 -1.882023 -7.077161 0.912781 # O_sh 231 1 3 5.97541500 -5.971585 1.759028 4.167639 # Te 232 1 4 -1.97541500 -5.971585 1.759028 4.167639 # Te_sh 233 1 1 1.12258100 -2.609998 4.694568 -3.819959 # O 234 1 2 -3.12258100 -2.609998 4.694568 -3.819959 # O_sh 235 1 1 1.12258100 1.599660 5.462542 -1.513101 # O 236 1 2 -3.12258100 1.599660 5.462542 -1.513101 # O_sh 237 1 3 5.97541500 4.045030 5.474778 -0.089368 # Te 238 1 4 -1.97541500 4.045030 5.474778 -0.089368 # Te_sh 239 1 1 1.12258100 -0.134135 2.680966 -6.669864 # O 240 1 2 -3.12258100 -0.134135 2.680966 -6.669864 # O_sh 241 1 1 1.12258100 -1.424231 -6.844369 6.175570 # O 242 1 2 -3.12258100 -1.424231 -6.844369 6.175570 # O_sh 243 1 3 5.97541500 6.138939 -5.341517 -0.551368 # Te 244 1 4 -1.97541500 6.138939 -5.341517 -0.551368 # Te_sh 245 1 1 1.12258100 6.040961 4.615511 5.920849 # O 246 1 2 -3.12258100 6.040961 4.615511 5.920849 # O_sh 247 1 1 1.12258100 2.585871 -4.613042 -0.243469 # O 248 1 2 -3.12258100 2.585871 -4.613042 -0.243469 # O_sh 249 1 3 5.97541500 -2.238779 -0.219562 -4.077223 # Te 250 1 4 -1.97541500 -2.238779 -0.219562 -4.077223 # Te_sh 251 1 1 1.12258100 5.093464 4.713084 -1.473758 # O 252 1 2 -3.12258100 5.093464 4.713084 -1.473758 # O_sh 253 1 1 1.12258100 0.691807 -3.349147 -2.323581 # O 254 1 2 -3.12258100 0.691807 -3.349147 -2.323581 # O_sh 255 1 3 5.97541500 -2.673280 -3.690197 -3.649179 # Te 256 1 4 -1.97541500 -2.673280 -3.690197 -3.649179 # Te_sh 257 1 1 1.12258100 5.041516 -2.349786 3.150250 # O 258 1 2 -3.12258100 5.041516 -2.349786 3.150250 # O_sh 259 1 1 1.12258100 -3.070755 -4.300577 1.106183 # O 260 1 2 -3.12258100 -3.070755 -4.300577 1.106183 # O_sh 261 1 3 5.97541500 2.401031 -0.770413 6.277928 # Te 262 1 4 -1.97541500 2.401031 -0.770413 6.277928 # Te_sh 263 1 1 1.12258100 1.470504 -1.887626 -0.248275 # O 264 1 2 -3.12258100 1.470504 -1.887626 -0.248275 # O_sh 265 1 1 1.12258100 -2.152727 -2.033394 -4.759132 # O 266 1 2 -3.12258100 -2.152727 -2.033394 -4.759132 # O_sh 267 1 3 5.97541500 -5.314260 4.374425 -4.864413 # Te 268 1 4 -1.97541500 -5.314260 4.374425 -4.864413 # Te_sh 269 1 1 1.12258100 -1.091292 -1.812491 1.217033 # O 270 1 2 -3.12258100 -1.091292 -1.812491 1.217033 # O_sh 271 1 1 1.12258100 0.104888 -0.617063 -4.159065 # O 272 1 2 -3.12258100 0.104888 -0.617063 -4.159065 # O_sh 273 1 3 5.97541500 1.138217 -2.047347 -4.856135 # Te 274 1 4 -1.97541500 1.138217 -2.047347 -4.856135 # Te_sh 275 1 1 1.12258100 -5.596903 -0.937377 1.240120 # O 276 1 2 -3.12258100 -5.596903 -0.937377 1.240120 # O_sh 277 1 1 1.12258100 -0.326991 -4.311256 0.643485 # O 278 1 2 -3.12258100 -0.326991 -4.311256 0.643485 # O_sh 279 1 3 5.97541500 5.146906 2.489050 -2.399211 # Te 280 1 4 -1.97541500 5.146906 2.489050 -2.399211 # Te_sh 281 1 1 1.12258100 5.601603 -4.684659 1.400133 # O 282 1 2 -3.12258100 5.601603 -4.684659 1.400133 # O_sh 283 1 1 1.12258100 -4.023751 4.168306 -6.477314 # O 284 1 2 -3.12258100 -4.023751 4.168306 -6.477314 # O_sh 285 1 3 5.97541500 -0.651048 1.008918 6.783212 # Te 286 1 4 -1.97541500 -0.651048 1.008918 6.783212 # Te_sh 287 1 1 1.12258100 1.883474 6.833130 3.745561 # O 288 1 2 -3.12258100 1.883474 6.833130 3.745561 # O_sh 289 1 1 1.12258100 5.263750 -5.078905 4.751755 # O 290 1 2 -3.12258100 5.263750 -5.078905 4.751755 # O_sh 291 1 3 5.97541500 -2.907716 5.325444 6.539971 # Te 292 1 4 -1.97541500 -2.907716 5.325444 6.539971 # Te_sh 293 1 1 1.12258100 -2.097673 2.124109 -3.003772 # O 294 1 2 -3.12258100 -2.097673 2.124109 -3.003772 # O_sh 295 1 1 1.12258100 -4.059300 0.221591 3.867500 # O 296 1 2 -3.12258100 -4.059300 0.221591 3.867500 # O_sh 297 1 3 5.97541500 -4.749793 -5.257329 5.017383 # Te 298 1 4 -1.97541500 -4.749793 -5.257329 5.017383 # Te_sh 299 1 1 1.12258100 -6.136467 -5.657710 -5.292600 # O 300 1 2 -3.12258100 -6.136467 -5.657710 -5.292600 # O_sh 301 1 1 1.12258100 5.769094 -3.901345 -6.960200 # O 302 1 2 -3.12258100 5.769094 -3.901345 -6.960200 # O_sh 303 1 3 5.97541500 3.364016 6.600530 -6.170844 # Te 304 1 4 -1.97541500 3.364016 6.600530 -6.170844 # Te_sh 305 1 1 1.12258100 0.058009 -1.852772 -6.875239 # O 306 1 2 -3.12258100 0.058009 -1.852772 -6.875239 # O_sh 307 1 1 1.12258100 -6.708104 -4.092321 -1.359484 # O 308 1 2 -3.12258100 -6.708104 -4.092321 -1.359484 # O_sh 309 1 3 5.97541500 1.134987 3.428591 -2.377719 # Te 310 1 4 -1.97541500 1.134987 3.428591 -2.377719 # Te_sh 311 1 1 1.12258100 0.547069 4.604310 5.267356 # O 312 1 2 -3.12258100 0.547069 4.604310 5.267356 # O_sh 313 1 1 1.12258100 6.931036 2.269444 -1.717037 # O 314 1 2 -3.12258100 6.931036 2.269444 -1.717037 # O_sh 315 1 3 5.97541500 4.733083 3.733320 3.265678 # Te 316 1 4 -1.97541500 4.733083 3.733320 3.265678 # Te_sh 317 1 1 1.12258100 5.604448 1.213002 -3.857559 # O 318 1 2 -3.12258100 5.604448 1.213002 -3.857559 # O_sh 319 1 1 1.12258100 3.452203 -2.828354 5.461126 # O 320 1 2 -3.12258100 3.452203 -2.828354 5.461126 # O_sh 321 1 3 5.97541500 5.529685 3.910138 -6.555840 # Te 322 1 4 -1.97541500 5.529685 3.910138 -6.555840 # Te_sh 323 1 1 1.12258100 -2.554015 -6.848445 -5.795189 # O 324 1 2 -3.12258100 -2.554015 -6.848445 -5.795189 # O_sh 325 1 1 1.12258100 4.905831 -3.586970 -1.291354 # O 326 1 2 -3.12258100 4.905831 -3.586970 -1.291354 # O_sh 327 1 3 5.97541500 2.170202 -6.922223 -2.482063 # Te 328 1 4 -1.97541500 2.170202 -6.922223 -2.482063 # Te_sh 329 1 1 1.12258100 -6.607457 3.507577 -5.911213 # O 330 1 2 -3.12258100 -6.607457 3.507577 -5.911213 # O_sh 331 1 1 1.12258100 3.437737 -0.421558 1.453623 # O 332 1 2 -3.12258100 3.437737 -0.421558 1.453623 # O_sh 333 1 3 5.97541500 -0.545980 -6.168931 4.642719 # Te 334 1 4 -1.97541500 -0.545980 -6.168931 4.642719 # Te_sh 335 1 1 1.12258100 0.361368 1.587301 -2.562897 # O 336 1 2 -3.12258100 0.361368 1.587301 -2.562897 # O_sh 337 1 1 1.12258100 3.141062 0.871627 -3.021782 # O 338 1 2 -3.12258100 3.141062 0.871627 -3.021782 # O_sh 339 1 3 5.97541500 -1.763420 -3.260927 2.217076 # Te 340 1 4 -1.97541500 -1.763420 -3.260927 2.217076 # Te_sh 341 1 1 1.12258100 6.141789 0.589523 2.082997 # O 342 1 2 -3.12258100 6.141789 0.589523 2.082997 # O_sh 343 1 1 1.12258100 -4.314003 -6.064220 -0.395586 # O 344 1 2 -3.12258100 -4.314003 -6.064220 -0.395586 # O_sh 345 1 3 5.97541500 -3.875375 0.333694 1.927803 # Te 346 1 4 -1.97541500 -3.875375 0.333694 1.927803 # Te_sh 347 1 1 1.12258100 2.570856 -1.097037 -5.887936 # O 348 1 2 -3.12258100 2.570856 -1.097037 -5.887936 # O_sh 349 1 1 1.12258100 -0.730268 5.138661 -6.216040 # O 350 1 2 -3.12258100 -0.730268 5.138661 -6.216040 # O_sh 351 1 3 5.97541500 4.705729 0.080867 3.218778 # Te 352 1 4 -1.97541500 4.705729 0.080867 3.218778 # Te_sh 353 1 1 1.12258100 1.476397 6.457586 -6.707688 # O 354 1 2 -3.12258100 1.476397 6.457586 -6.707688 # O_sh 355 1 1 1.12258100 -5.430090 -4.375104 3.478121 # O 356 1 2 -3.12258100 -5.430090 -4.375104 3.478121 # O_sh 357 1 3 5.97541500 -3.672189 -1.829863 4.868267 # Te 358 1 4 -1.97541500 -3.672189 -1.829863 4.868267 # Te_sh 359 1 1 1.12258100 -0.541709 -6.867453 -3.941088 # O 360 1 2 -3.12258100 -0.541709 -6.867453 -3.941088 # O_sh Bonds 1 2 1 2 2 1 3 4 3 2 5 6 4 2 7 8 5 1 9 10 6 2 11 12 7 2 13 14 8 1 15 16 9 2 17 18 10 2 19 20 11 1 21 22 12 2 23 24 13 2 25 26 14 1 27 28 15 2 29 30 16 2 31 32 17 1 33 34 18 2 35 36 19 2 37 38 20 1 39 40 21 2 41 42 22 2 43 44 23 1 45 46 24 2 47 48 25 2 49 50 26 1 51 52 27 2 53 54 28 2 55 56 29 1 57 58 30 2 59 60 31 2 61 62 32 1 63 64 33 2 65 66 34 2 67 68 35 1 69 70 36 2 71 72 37 2 73 74 38 1 75 76 39 2 77 78 40 2 79 80 41 1 81 82 42 2 83 84 43 2 85 86 44 1 87 88 45 2 89 90 46 2 91 92 47 1 93 94 48 2 95 96 49 2 97 98 50 1 99 100 51 2 101 102 52 2 103 104 53 1 105 106 54 2 107 108 55 2 109 110 56 1 111 112 57 2 113 114 58 2 115 116 59 1 117 118 60 2 119 120 61 2 121 122 62 1 123 124 63 2 125 126 64 2 127 128 65 1 129 130 66 2 131 132 67 2 133 134 68 1 135 136 69 2 137 138 70 2 139 140 71 1 141 142 72 2 143 144 73 2 145 146 74 1 147 148 75 2 149 150 76 2 151 152 77 1 153 154 78 2 155 156 79 2 157 158 80 1 159 160 81 2 161 162 82 2 163 164 83 1 165 166 84 2 167 168 85 2 169 170 86 1 171 172 87 2 173 174 88 2 175 176 89 1 177 178 90 2 179 180 91 2 181 182 92 1 183 184 93 2 185 186 94 2 187 188 95 1 189 190 96 2 191 192 97 2 193 194 98 1 195 196 99 2 197 198 100 2 199 200 101 1 201 202 102 2 203 204 103 2 205 206 104 1 207 208 105 2 209 210 106 2 211 212 107 1 213 214 108 2 215 216 109 2 217 218 110 1 219 220 111 2 221 222 112 2 223 224 113 1 225 226 114 2 227 228 115 2 229 230 116 1 231 232 117 2 233 234 118 2 235 236 119 1 237 238 120 2 239 240 121 2 241 242 122 1 243 244 123 2 245 246 124 2 247 248 125 1 249 250 126 2 251 252 127 2 253 254 128 1 255 256 129 2 257 258 130 2 259 260 131 1 261 262 132 2 263 264 133 2 265 266 134 1 267 268 135 2 269 270 136 2 271 272 137 1 273 274 138 2 275 276 139 2 277 278 140 1 279 280 141 2 281 282 142 2 283 284 143 1 285 286 144 2 287 288 145 2 289 290 146 1 291 292 147 2 293 294 148 2 295 296 149 1 297 298 150 2 299 300 151 2 301 302 152 1 303 304 153 2 305 306 154 2 307 308 155 1 309 310 156 2 311 312 157 2 313 314 158 1 315 316 159 2 317 318 160 2 319 320 161 1 321 322 162 2 323 324 163 2 325 326 164 1 327 328 165 2 329 330 166 2 331 332 167 1 333 334 168 2 335 336 169 2 337 338 170 1 339 340 171 2 341 342 172 2 343 344 173 1 345 346 174 2 347 348 175 2 349 350 176 1 351 352 177 2 353 354 178 2 355 356 179 1 357 358 180 2 359 360