LCPQ/Crystal-MET
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b92018c597
Crystal-MET/example/TiPO4_b20_p4_dim
Léo Gaspard 571abf66c1 Small update
2019-05-27 14:31:09 +02:00

3255 lines
203 KiB
Plaintext
Raw Blame History

FRAGMENT
LABEL X Y Z CHARGE
O1 0.020 1.926 -0.235 -1.00000
O2 -0.020 -1.930 0.245 -1.00000
O3 -1.388 -0.197 -1.502 -1.00000
O4 1.390 -0.238 -1.502 -1.00000
O5 1.404 0.198 1.511 -1.00000
O6 -1.407 0.239 1.511 -1.00000
O7 -2.661 -1.916 -0.239 -1.00000
O8 2.669 1.920 0.247 -1.00000
O9 2.661 -1.958 -0.232 -1.00000
O10 -2.669 1.963 0.241 -1.00000
O11 0.020 1.926 -2.769 -1.00000
O12 -0.020 -1.930 2.777 -1.00000
O13 -0.020 -1.930 -3.249 -1.00000
O14 0.020 1.926 3.256 -1.00000
O15 -1.224 3.657 -1.502 -1.00000
O16 1.225 -3.661 1.511 -1.00000
O17 1.310 3.638 -1.502 -1.00000
O18 -1.311 -3.641 1.511 -1.00000
O19 3.923 -0.235 -1.502 -1.00000
O20 -3.925 -0.194 -1.502 -1.00000
O21 -3.939 0.243 1.511 -1.00000
O22 3.942 0.202 1.511 -1.00000
O23 -2.661 -1.916 -2.765 -1.00000
O24 2.669 1.920 2.774 -1.00000
O25 2.661 -1.958 -2.772 -1.00000
O26 -2.669 1.963 2.781 -1.00000
O27 -2.661 -1.916 3.260 -1.00000
O28 2.669 1.920 -3.251 -1.00000
O29 2.661 -1.958 3.254 -1.00000
O30 -2.669 1.963 -3.245 -1.00000
O31 1.404 0.198 -4.515 -1.00000
O32 -1.407 0.239 -4.515 -1.00000
O33 -1.388 -0.197 4.523 -1.00000
O34 1.390 -0.238 4.523 -1.00000
O35 1.225 -3.661 -4.515 -1.00000
O36 -1.224 3.657 4.523 -1.00000
O37 -1.311 -3.641 -4.515 -1.00000
O38 1.310 3.638 4.523 -1.00000
O39 3.923 -0.235 4.523 -1.00000
O40 -3.925 -0.194 4.523 -1.00000
O41 -3.939 0.243 -4.515 -1.00000
O42 3.942 0.202 -4.515 -1.00000
O43 -0.020 -1.930 -5.781 -1.00000
O44 0.020 1.926 5.791 -1.00000
O45 2.669 1.920 -5.778 -1.00000
O46 -2.661 -1.916 5.787 -1.00000
O47 -2.669 1.963 -5.784 -1.00000
O48 2.661 -1.958 5.793 -1.00000
P49 0.043 2.752 -1.502 1.00000
P50 -0.043 -2.757 1.511 1.00000
P51 -2.657 -1.086 -1.502 1.00000
P52 2.657 -1.136 -1.502 1.00000
P53 2.673 1.090 1.511 1.00000
P54 -2.673 1.141 1.511 1.00000
P55 -0.043 -2.757 -4.515 1.00000
P56 0.043 2.752 4.523 1.00000
P57 -2.657 -1.086 4.523 1.00000
P58 2.673 1.090 -4.515 1.00000
P59 2.657 -1.136 4.523 1.00000
P60 -2.673 1.141 -4.515 1.00000
Ti61 0.000 -0.000 0.018 3.00000
Ti62 0.000 -0.000 3.004 3.00000
Ti63 0.000 0.000 -3.022 3.00000
PSEUDO
LABEL X Y Z CHARGE
O1 -1.224 -4.078 -1.502 -1.00000
O2 1.225 4.074 1.511 -1.00000
O3 1.310 -4.097 -1.502 -1.00000
O4 -1.311 4.094 1.511 -1.00000
O5 -4.019 -3.633 1.511 -1.00000
O6 4.018 3.646 -1.502 -1.00000
O7 -5.309 -1.922 0.244 -1.00000
O8 5.309 1.934 -0.236 -1.00000
O9 5.350 -1.922 0.244 -1.00000
O10 -5.350 1.934 -0.236 -1.00000
O11 4.105 -3.653 1.511 -1.00000
O12 -4.105 3.665 -1.502 -1.00000
O13 -0.020 5.805 0.245 -1.00000
O14 0.020 -5.809 -0.235 -1.00000
O15 4.018 -4.089 -1.502 -1.00000
O16 -4.019 4.102 1.511 -1.00000
O17 -4.105 -4.070 -1.502 -1.00000
O18 4.105 4.082 1.511 -1.00000
O19 1.225 4.074 -4.515 -1.00000
O20 -1.224 -4.078 4.523 -1.00000
O21 -1.311 4.094 -4.515 -1.00000
O22 1.310 -4.097 4.523 -1.00000
O23 5.309 1.934 -2.768 -1.00000
O24 -5.309 -1.922 2.778 -1.00000
O25 -5.350 1.934 -2.768 -1.00000
O26 5.350 -1.922 2.778 -1.00000
O27 -2.669 -5.772 0.241 -1.00000
O28 2.661 5.776 -0.232 -1.00000
O29 2.669 -5.815 0.247 -1.00000
O30 -2.661 5.819 -0.239 -1.00000
O31 -0.020 5.805 2.777 -1.00000
O32 0.020 -5.809 -2.769 -1.00000
O33 -5.309 -1.922 -3.247 -1.00000
O34 5.309 1.934 3.257 -1.00000
O35 5.350 -1.922 -3.247 -1.00000
O36 0.020 1.926 -6.260 -1.00000
O37 -5.350 1.934 3.257 -1.00000
O38 -0.020 -1.930 6.270 -1.00000
O39 -0.020 5.805 -3.249 -1.00000
O40 0.020 -5.809 3.256 -1.00000
O41 -6.717 0.202 1.511 -1.00000
O42 6.720 0.243 1.511 -1.00000
O43 6.733 -0.194 -1.502 -1.00000
O44 -6.736 -0.235 -1.502 -1.00000
O45 2.661 5.776 -2.772 -1.00000
O46 -2.669 -5.772 2.781 -1.00000
O47 -2.661 5.819 -2.765 -1.00000
O48 2.669 -5.815 2.774 -1.00000
O49 -4.019 -3.633 -4.515 -1.00000
O50 4.018 3.646 4.523 -1.00000
O51 -2.661 -1.916 -6.264 -1.00000
O52 2.661 -1.958 -6.258 -1.00000
O53 2.669 1.920 6.273 -1.00000
O54 -2.669 1.963 6.266 -1.00000
O55 4.105 -3.653 -4.515 -1.00000
O56 -4.105 3.665 4.523 -1.00000
O57 -2.669 -5.772 -3.245 -1.00000
O58 2.661 5.776 3.254 -1.00000
O59 2.669 -5.815 -3.251 -1.00000
O60 -2.661 5.819 3.260 -1.00000
O61 4.018 -4.089 4.523 -1.00000
O62 -4.019 4.102 -4.515 -1.00000
O63 -4.105 -4.070 4.523 -1.00000
O64 4.105 4.082 -4.515 -1.00000
O65 -1.388 -0.197 -7.527 -1.00000
O66 1.390 -0.238 -7.527 -1.00000
O67 1.404 0.198 7.536 -1.00000
O68 -1.407 0.239 7.536 -1.00000
O69 1.390 7.496 -1.502 -1.00000
O70 -1.407 -7.496 1.511 -1.00000
O71 -1.388 7.538 -1.502 -1.00000
O72 1.404 -7.537 1.511 -1.00000
O73 -5.309 -1.922 -5.782 -1.00000
O74 5.309 1.934 5.789 -1.00000
O75 -6.717 0.202 -4.515 -1.00000
O76 6.720 0.243 -4.515 -1.00000
O77 5.350 -1.922 -5.782 -1.00000
O78 6.733 -0.194 4.523 -1.00000
O79 -5.350 1.934 5.789 -1.00000
O80 -6.736 -0.235 4.523 -1.00000
O81 5.309 1.934 -6.261 -1.00000
O82 -5.309 -1.922 6.269 -1.00000
O83 -1.224 3.657 -7.527 -1.00000
O84 -5.350 1.934 -6.261 -1.00000
O85 1.310 3.638 -7.527 -1.00000
O86 5.350 -1.922 6.269 -1.00000
O87 1.225 -3.661 7.536 -1.00000
O88 -1.311 -3.641 7.536 -1.00000
O89 3.923 -0.235 -7.527 -1.00000
O90 -3.925 -0.194 -7.527 -1.00000
O91 -3.939 0.243 7.536 -1.00000
O92 3.942 0.202 7.536 -1.00000
O93 0.020 -5.809 -6.260 -1.00000
O94 -0.020 5.805 6.270 -1.00000
O95 -2.669 -5.772 -5.784 -1.00000
O96 2.661 5.776 5.793 -1.00000
O97 2.669 -5.815 -5.778 -1.00000
O98 -2.661 5.819 5.787 -1.00000
O99 -1.224 -4.078 -7.527 -1.00000
O100 1.225 4.074 7.536 -1.00000
O101 1.310 -4.097 -7.527 -1.00000
O102 -1.311 4.094 7.536 -1.00000
O103 -1.407 -7.496 -4.515 -1.00000
O104 1.390 7.496 4.523 -1.00000
O105 1.404 -7.537 -4.515 -1.00000
O106 -1.388 7.538 4.523 -1.00000
O107 2.661 5.776 -6.258 -1.00000
O108 -2.669 -5.772 6.266 -1.00000
O109 -2.661 5.819 -6.264 -1.00000
O110 2.669 -5.815 6.273 -1.00000
O111 4.018 3.646 -7.527 -1.00000
O112 -4.019 -3.633 7.536 -1.00000
O113 -4.105 3.665 -7.527 -1.00000
O114 4.105 -3.653 7.536 -1.00000
O115 -0.020 -1.930 -9.274 -1.00000
O116 0.020 1.926 9.282 -1.00000
O117 2.669 1.920 -9.277 -1.00000
O118 -2.669 1.963 -9.270 -1.00000
O119 -2.661 -1.916 9.285 -1.00000
O120 2.661 -1.958 9.279 -1.00000
P121 -0.043 4.978 1.511 1.00000
P122 0.043 -4.983 -1.502 1.00000
P123 -5.287 -2.747 1.511 1.00000
P124 5.287 2.761 -1.502 1.00000
P125 5.372 -2.747 1.511 1.00000
P126 -5.372 2.761 -1.502 1.00000
P127 -0.043 4.978 -4.515 1.00000
P128 0.043 -4.983 4.523 1.00000
P129 2.657 6.598 -1.502 1.00000
P130 -2.673 -6.594 1.511 1.00000
P131 -2.657 6.649 -1.502 1.00000
P132 2.673 -6.645 1.511 1.00000
P133 -5.287 -2.747 -4.515 1.00000
P134 5.287 2.761 4.523 1.00000
P135 5.372 -2.747 -4.515 1.00000
P136 -5.372 2.761 4.523 1.00000
P137 0.043 2.752 -7.527 1.00000
P138 -0.043 -2.757 7.536 1.00000
P139 -2.657 -1.086 -7.527 1.00000
P140 2.657 -1.136 -7.527 1.00000
P141 2.673 1.090 7.536 1.00000
P142 -2.673 1.141 7.536 1.00000
P143 -2.673 -6.594 -4.515 1.00000
P144 2.657 6.598 4.523 1.00000
P145 2.673 -6.645 -4.515 1.00000
P146 -2.657 6.649 4.523 1.00000
P147 0.043 -4.983 -7.527 1.00000
P148 -0.043 4.978 7.536 1.00000
P149 5.287 2.761 -7.527 1.00000
P150 -5.287 -2.747 7.536 1.00000
P151 -5.372 2.761 -7.527 1.00000
P152 5.372 -2.747 7.536 1.00000
Ti153 -2.665 -3.853 -0.065 3.00000
Ti154 2.665 3.858 0.074 3.00000
Ti155 2.665 -3.877 0.074 3.00000
Ti156 -2.665 3.881 -0.065 3.00000
Ti157 -5.329 0.004 -0.009 3.00000
Ti158 5.329 0.004 -0.009 3.00000
Ti159 -2.665 -3.853 -2.939 3.00000
Ti160 2.665 3.858 2.948 3.00000
Ti161 -2.665 3.881 -2.939 3.00000
Ti162 2.665 -3.877 2.948 3.00000
Ti163 2.665 3.858 -3.078 3.00000
Ti164 -2.665 -3.853 3.086 3.00000
Ti165 2.665 -3.877 -3.078 3.00000
Ti166 -2.665 3.881 3.086 3.00000
Ti167 0.000 0.000 -6.008 3.00000
Ti168 0.000 -0.000 6.043 3.00000
Ti169 -5.329 0.004 -2.995 3.00000
Ti170 5.329 0.004 -2.995 3.00000
Ti171 -5.329 0.004 3.030 3.00000
Ti172 5.329 0.004 3.030 3.00000
Ti173 2.665 3.858 -5.952 3.00000
Ti174 -2.665 -3.853 5.961 3.00000
Ti175 2.665 -3.877 -5.952 3.00000
Ti176 -2.665 3.881 5.961 3.00000
Ti177 -2.665 -3.853 -6.090 3.00000
Ti178 2.665 3.858 6.099 3.00000
Ti179 -2.665 3.881 -6.090 3.00000
Ti180 2.665 -3.877 6.099 3.00000
Ti181 -5.329 0.004 6.017 3.00000
Ti182 5.329 0.004 6.017 3.00000
Ti183 -5.329 0.004 -6.034 3.00000
Ti184 5.329 0.004 -6.034 3.00000
Ti185 0.000 -0.000 9.029 3.00000
Ti186 0.000 0.000 -9.047 3.00000
Ti187 -2.665 3.881 -8.964 3.00000
Ti188 2.665 -3.877 8.973 3.00000
Ti189 2.665 3.858 -9.103 3.00000
Ti190 -2.665 -3.853 9.112 3.00000
CHARGES
LABEL X Y Z CHARGE
O1 -6.553 -3.653 1.511 -1.00000
O2 6.554 3.665 -1.502 -1.00000
O3 6.640 -3.633 1.511 -1.00000
O4 -6.640 3.646 -1.502 -1.00000
O5 6.554 -4.070 -1.502 -1.00000
O6 5.309 -5.800 -0.236 -1.00000
O7 -6.553 4.082 1.511 -1.00000
O8 -5.309 5.813 0.244 -1.00000
O9 -5.350 -5.800 -0.236 -1.00000
O10 5.350 5.813 0.244 -1.00000
O11 -6.640 -4.089 -1.502 -1.00000
O12 6.640 4.102 1.511 -1.00000
O13 -1.388 -7.932 -1.502 -1.00000
O14 -0.020 5.805 -5.781 -1.00000
O15 1.404 7.933 1.511 -1.00000
O16 0.020 -5.809 5.791 -1.00000
O17 -7.990 1.920 0.247 -1.00000
O18 7.998 -1.916 -0.239 -1.00000
O19 7.990 1.963 0.241 -1.00000
O20 1.390 -7.973 -1.502 -1.00000
O21 -1.407 7.974 1.511 -1.00000
O22 -7.998 -1.958 -0.232 -1.00000
O23 5.309 -5.800 -2.768 -1.00000
O24 -5.309 5.813 2.778 -1.00000
O25 -5.350 -5.800 -2.768 -1.00000
O26 5.350 5.813 2.778 -1.00000
O27 5.309 -5.800 3.257 -1.00000
O28 -5.309 5.813 -3.247 -1.00000
O29 -5.350 -5.800 3.257 -1.00000
O30 5.350 5.813 -3.247 -1.00000
O31 3.923 7.500 -1.502 -1.00000
O32 -3.939 -7.492 1.511 -1.00000
O33 -3.925 7.541 -1.502 -1.00000
O34 3.942 -7.533 1.511 -1.00000
O35 -7.990 1.920 2.774 -1.00000
O36 7.998 -1.916 -2.765 -1.00000
O37 7.990 1.963 2.781 -1.00000
O38 -7.998 -1.958 -2.772 -1.00000
O39 -6.553 -3.653 -4.515 -1.00000
O40 6.554 3.665 4.523 -1.00000
O41 6.640 -3.633 -4.515 -1.00000
O42 -6.640 3.646 4.523 -1.00000
O43 -7.990 1.920 -3.251 -1.00000
O44 7.990 1.963 -3.245 -1.00000
O45 7.998 -1.916 3.260 -1.00000
O46 -7.998 -1.958 3.254 -1.00000
O47 6.554 -4.070 4.523 -1.00000
O48 -6.553 4.082 -4.515 -1.00000
O49 -3.925 -7.929 -1.502 -1.00000
O50 3.942 7.937 1.511 -1.00000
O51 0.020 1.926 -8.795 -1.00000
O52 3.923 -7.970 -1.502 -1.00000
O53 -0.020 -1.930 8.802 -1.00000
O54 -6.640 -4.089 4.523 -1.00000
O55 6.640 4.102 -4.515 -1.00000
O56 -3.939 7.978 1.511 -1.00000
O57 1.404 7.933 -4.515 -1.00000
O58 -1.388 -7.932 4.523 -1.00000
O59 -1.407 7.974 -4.515 -1.00000
O60 1.390 -7.973 4.523 -1.00000
O61 9.252 0.239 1.511 -1.00000
O62 -9.255 0.198 1.511 -1.00000
O63 -2.661 -1.916 -8.791 -1.00000
O64 -9.268 -0.238 -1.502 -1.00000
O65 2.669 1.920 8.800 -1.00000
O66 9.271 -0.197 -1.502 -1.00000
O67 2.661 -1.958 -8.797 -1.00000
O68 -2.669 1.963 8.806 -1.00000
O69 4.018 -4.089 -7.527 -1.00000
O70 -4.019 4.102 7.536 -1.00000
O71 -4.105 -4.070 -7.527 -1.00000
O72 4.105 4.082 7.536 -1.00000
O73 -3.939 -7.492 -4.515 -1.00000
O74 3.923 7.500 4.523 -1.00000
O75 3.942 -7.533 -4.515 -1.00000
O76 -3.925 7.541 4.523 -1.00000
O77 0.020 9.661 -0.235 -1.00000
O78 -0.020 -9.665 0.245 -1.00000
O79 5.309 -5.800 5.789 -1.00000
O80 -5.309 5.813 -5.782 -1.00000
O81 -5.350 -5.800 5.789 -1.00000
O82 5.350 5.813 -5.782 -1.00000
O83 7.990 -5.772 0.241 -1.00000
O84 -7.998 5.776 -0.232 -1.00000
O85 -7.990 -5.815 0.247 -1.00000
O86 7.998 5.819 -0.239 -1.00000
O87 -3.925 -7.929 4.523 -1.00000
O88 3.942 7.937 -4.515 -1.00000
O89 3.923 -7.970 4.523 -1.00000
O90 -3.939 7.978 -4.515 -1.00000
O91 -2.661 -9.651 -0.239 -1.00000
O92 2.669 9.655 0.247 -1.00000
O93 -7.990 1.920 -5.778 -1.00000
O94 0.020 9.661 -2.769 -1.00000
O95 5.309 -5.800 -6.261 -1.00000
O96 2.661 -9.693 -0.232 -1.00000
O97 -0.020 -9.665 2.777 -1.00000
O98 7.998 -1.916 5.787 -1.00000
O99 7.990 1.963 -5.784 -1.00000
O100 -2.669 9.698 0.241 -1.00000
O101 -5.309 5.813 6.269 -1.00000
O102 -7.998 -1.958 5.793 -1.00000
O103 -5.350 -5.800 -6.261 -1.00000
O104 5.350 5.813 6.269 -1.00000
O105 -6.717 0.202 7.536 -1.00000
O106 6.720 0.243 7.536 -1.00000
O107 6.733 -0.194 -7.527 -1.00000
O108 -6.736 -0.235 -7.527 -1.00000
O109 -9.348 3.638 -1.502 -1.00000
O110 9.348 -3.641 1.511 -1.00000
O111 6.720 -7.492 1.511 -1.00000
O112 -6.736 7.500 -1.502 -1.00000
O113 0.020 9.661 3.256 -1.00000
O114 -0.020 -9.665 -3.249 -1.00000
O115 -6.717 -7.533 1.511 -1.00000
O116 6.733 7.541 -1.502 -1.00000
O117 9.435 3.657 -1.502 -1.00000
O118 -9.434 -3.661 1.511 -1.00000
O119 7.990 -5.772 2.781 -1.00000
O120 -7.998 5.776 -2.772 -1.00000
O121 -7.990 -5.815 2.774 -1.00000
O122 7.998 5.819 -2.765 -1.00000
O123 9.252 0.239 -4.515 -1.00000
O124 -9.255 0.198 -4.515 -1.00000
O125 -9.268 -0.238 4.523 -1.00000
O126 9.348 4.094 1.511 -1.00000
O127 -9.348 -4.097 -1.502 -1.00000
O128 9.271 -0.197 4.523 -1.00000
O129 7.998 -1.916 -6.264 -1.00000
O130 -7.990 1.920 6.273 -1.00000
O131 -7.998 -1.958 -6.258 -1.00000
O132 7.990 1.963 6.266 -1.00000
O133 7.990 -5.772 -3.245 -1.00000
O134 -2.661 -9.651 -2.765 -1.00000
O135 -9.434 4.074 1.511 -1.00000
O136 9.435 -4.078 -1.502 -1.00000
O137 -7.998 5.776 3.254 -1.00000
O138 2.669 9.655 2.774 -1.00000
O139 -7.990 -5.815 -3.251 -1.00000
O140 7.998 5.819 3.260 -1.00000
O141 2.661 -9.693 -2.772 -1.00000
O142 -2.669 9.698 2.781 -1.00000
O143 5.309 1.934 -8.793 -1.00000
O144 -5.309 -1.922 8.803 -1.00000
O145 -5.350 1.934 -8.793 -1.00000
O146 5.350 -1.922 8.803 -1.00000
O147 -6.717 7.937 1.511 -1.00000
O148 6.733 -7.929 -1.502 -1.00000
O149 -2.661 -9.651 3.260 -1.00000
O150 2.669 9.655 -3.251 -1.00000
O151 6.720 7.978 1.511 -1.00000
O152 0.020 -5.809 -8.795 -1.00000
O153 -6.736 -7.970 -1.502 -1.00000
O154 -0.020 5.805 8.802 -1.00000
O155 2.661 -9.693 3.254 -1.00000
O156 -2.669 9.698 -3.245 -1.00000
O157 6.554 3.665 -7.527 -1.00000
O158 -6.553 -3.653 7.536 -1.00000
O159 1.404 0.198 -10.540 -1.00000
O160 -1.407 0.239 -10.540 -1.00000
O161 -1.388 -0.197 10.549 -1.00000
O162 1.390 -0.238 10.549 -1.00000
O163 -6.640 3.646 -7.527 -1.00000
O164 6.640 -3.633 7.536 -1.00000
O165 1.390 7.496 -7.527 -1.00000
O166 -1.407 -7.496 7.536 -1.00000
O167 -1.388 7.538 -7.527 -1.00000
O168 1.404 -7.537 7.536 -1.00000
O169 6.554 -4.070 -7.527 -1.00000
O170 -6.553 4.082 7.536 -1.00000
O171 -10.639 1.926 -0.235 -1.00000
O172 10.639 -1.930 0.245 -1.00000
O173 -6.640 -4.089 -7.527 -1.00000
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