# Analysis of the density map superflip.xplor # Dimension of the map : 3 # Division of the map : 32 40 120 # Order of the axes : 123 # Range for spline interpolation: 9 # The center of charge and total charge of atomic basins will be computed. # The density in the incommensurate directions is calculated from -0.500 to 1.500 # The density limit for the pixel to be accepted in the com calculation is 0.250*Rho(max) # The scale of the output coordinates will be fractional # All maxima with density above 1.500 will be printed for each t. # maxima: # x y z x_coc y_coc z_coc charge density vol. 0.027650 0.488608 -0.000323 0.024208 0.485871 -0.000875 1.16596 3.7213 4.0123 0.821760 0.407550 0.006701 0.824399 0.408122 0.006560 1.14054 4.1564 2.7467 0.667626 0.858263 0.040522 0.666688 0.859619 0.040661 1.10874 3.6012 3.0227 0.788187 0.318603 0.056967 0.789474 0.319182 0.057521 2.05829 5.9913 3.4199 0.851232 0.878509 0.069772 0.852913 0.879971 0.069455 1.00519 3.0072 4.3288 0.504329 0.757723 0.072659 0.506047 0.757672 0.071647 0.98892 3.5865 2.6929 0.273737 0.143650 0.089840 0.274285 0.144592 0.089570 1.89884 6.1820 4.0460 0.895101 0.792551 0.122730 0.897810 0.796047 0.122550 1.22882 3.2775 4.8000 0.551011 0.678069 0.129201 0.551904 0.680548 0.128288 1.00166 3.3731 2.8073 0.312658 0.201118 0.141154 0.313783 0.208594 0.144381 1.34677 3.0695 4.4230 0.777212 0.863834 0.152946 0.803369 0.872494 0.153829 0.11114 0.8105 1.3868 0.445140 0.600365 0.158637 0.448172 0.605218 0.159927 0.09998 0.7224 1.2387 0.770062 0.704410 0.155777 0.763872 0.706053 0.154550 1.31552 3.9929 3.6488 0.501808 0.189178 0.172174 0.503799 0.185809 0.171478 1.15807 3.1613 4.0123 0.153661 0.301373 0.175567 0.154471 0.300950 0.175954 1.20193 3.4842 3.7498 0.792939 0.646329 0.209005 0.795542 0.644382 0.209564 1.92593 5.5971 3.8912 0.551634 0.256541 0.227898 0.550758 0.257575 0.227860 0.98885 3.9155 3.0227 0.203631 0.378997 0.234014 0.202271 0.380909 0.233575 0.92946 3.3197 2.7534 0.270277 0.823701 0.241516 0.269737 0.821472 0.242050 1.93303 5.1979 5.1030 0.426303 0.230607 0.260117 0.430651 0.216672 0.260620 0.04608 0.7262 0.6463 0.408229 0.354161 0.257691 0.406063 0.354360 0.258141 1.01735 3.5350 2.4572 0.122502 0.822631 0.268252 0.120034 0.825017 0.266588 0.12587 1.0053 0.9964 0.364221 0.011411 0.288314 0.363739 0.010453 0.287754 0.15823 1.1658 1.2185 0.240195 0.916956 0.289955 0.236277 0.916938 0.290441 1.12126 3.5849 3.1978 0.043811 -0.011995 0.304946 0.043858 -0.015090 0.303670 1.10825 3.2316 3.0900 0.446408 0.455998 0.321453 0.444882 0.451940 0.320714 1.08922 3.7799 2.8410 0.955076 0.613790 0.324887 0.953726 0.613356 0.325392 0.07821 0.8210 0.9021 0.390565 0.924597 0.333295 0.391024 0.927745 0.333190 1.15725 3.3222 3.3728 0.008616 0.086673 0.353319 0.008589 0.086423 0.353643 1.08248 4.0205 2.9352 0.612285 0.437481 0.346105 0.612695 0.436070 0.346105 1.43255 4.6242 3.4401 0.497719 0.539825 0.360822 0.493656 0.531859 0.361949 0.11094 0.8417 1.0569 -0.006399 0.588386 0.369517 -0.006181 0.589539 0.370003 1.95997 6.0581 3.6757 0.355506 0.025618 0.389939 0.352947 0.027473 0.389204 1.21619 4.2652 3.0160 0.150814 0.101177 0.395326 0.150386 0.102024 0.395817 0.93977 3.3344 3.0497 0.636782 0.531935 0.396075 0.639835 0.530657 0.397128 1.08439 3.4321 3.0968 0.420303 0.550407 0.400551 0.421977 0.543843 0.401745 0.08424 0.7180 0.9021 0.859463 0.600247 0.408376 0.858345 0.600296 0.408973 1.08842 3.9037 2.5784 0.494722 0.047407 0.428728 0.493998 0.048283 0.428781 1.69930 6.0688 3.1641 0.506504 0.551346 0.443891 0.506450 0.551364 0.444649 1.01408 4.0076 2.5515 0.120910 0.195461 0.456409 0.120421 0.196135 0.455880 1.30047 4.4876 3.2112 0.897173 0.698984 0.457975 0.888626 0.702562 0.461442 1.17143 2.9456 4.4499 0.957351 0.191765 0.480525 0.956158 0.188172 0.480920 1.10379 3.4546 3.6959 0.539672 0.638918 0.497248 0.543649 0.644240 0.498493 1.04298 2.4227 4.1066 0.738710 0.730052 0.511151 0.737720 0.730050 0.510931 1.00746 3.8904 2.3091 0.903733 0.749432 0.524303 0.900557 0.745211 0.527268 0.09401 0.6607 1.0771 0.911828 0.905417 0.523994 0.912906 0.907537 0.524598 0.08799 0.8513 1.0839 0.631881 0.818888 0.532538 0.631802 0.806096 0.534499 0.10862 0.9049 1.0098 0.910646 0.277131 0.541839 0.911016 0.275887 0.541457 1.15245 3.9733 2.8746 0.779015 0.817679 0.556603 0.778530 0.816950 0.557144 2.04789 5.9539 3.8642 0.701286 0.251461 0.568388 0.702278 0.251207 0.568531 1.03797 3.7498 3.3661 0.034174 0.367340 0.574062 0.035502 0.367394 0.573946 0.98747 3.7094 3.3257 0.289573 0.984253 0.589667 0.291734 0.985635 0.589587 1.94010 6.1275 3.9720 0.650903 0.318858 0.621763 0.651969 0.321490 0.622537 1.27558 3.7838 3.5680 0.828464 0.321732 0.633559 0.831952 0.326367 0.634832 0.11224 0.8028 0.9829 0.000171 0.452327 0.629136 0.002234 0.454776 0.629434 1.05412 3.3430 3.0497 0.533511 0.248524 0.642291 0.529754 0.248291 0.642512 0.08653 0.7118 1.0973 0.256326 0.934452 0.643102 0.255389 0.931030 0.644154 1.10254 3.3809 3.4468 0.814094 0.434697 0.658231 0.813868 0.430665 0.659122 1.09293 3.2979 3.6555 0.438070 0.191665 0.674330 0.438679 0.193971 0.675064 0.09504 0.7996 1.7907 0.044076 0.959027 0.670940 0.045918 0.959239 0.670217 1.03534 3.7411 2.6255 0.407722 0.824343 0.681059 0.407519 0.827333 0.677568 1.08191 3.4294 3.1708 0.774596 0.495234 0.707769 0.773696 0.494081 0.708544 2.02096 6.0591 4.2210 0.895460 0.603205 0.705519 0.896157 0.601623 0.707534 0.08385 0.8336 0.9425 0.015147 0.877324 0.725128 0.015879 0.875467 0.725530 1.01178 4.0329 2.5111 0.356087 0.762895 0.731362 0.356351 0.761311 0.731615 1.13400 3.8136 3.2382 0.295623 0.308737 0.743664 0.294233 0.312783 0.742949 1.89531 5.3977 4.8067 0.174991 0.777526 0.757793 0.169775 0.778142 0.757967 1.08285 3.1277 3.6555 0.424531 0.299413 0.775329 0.421212 0.285699 0.773002 0.19368 1.1041 1.5619 0.322761 0.218723 0.792957 0.326943 0.218064 0.793477 1.04444 3.8259 2.2418 0.522226 0.159271 0.798041 0.522084 0.159277 0.798343 1.14819 3.8712 3.0160 0.125746 0.690453 0.817794 0.125544 0.690086 0.817383 0.96944 3.5575 2.5447 0.616206 0.133438 0.832419 0.621521 0.135191 0.832199 0.09041 0.8555 0.7136 0.173153 0.211979 0.830812 0.168794 0.206931 0.833828 1.28109 3.6334 3.8979 0.299133 0.300499 0.833081 0.305902 0.289679 0.834983 0.15915 1.0653 1.2724 0.951085 0.700419 0.845783 0.948612 0.698838 0.845499 1.32902 3.9892 4.0931 0.558098 0.036647 0.856557 0.557355 0.039123 0.855974 1.06635 3.9313 2.8746 0.571665 0.548639 0.869543 0.571548 0.548333 0.869167 1.82983 6.1456 3.4401 0.209726 0.096793 0.893225 0.210963 0.099878 0.892424 1.11486 3.7060 2.8881 0.416470 0.019385 0.896909 0.413667 0.023138 0.896732 1.18805 3.9006 2.7332 0.907122 0.607553 0.897955 0.909512 0.606518 0.898248 1.02501 3.6134 2.8073 0.583400 0.442660 0.908430 0.591222 0.438384 0.906803 0.08437 0.7414 0.9627 0.721243 0.527114 0.908329 0.720944 0.526575 0.908941 0.93574 3.4787 2.3495 0.070753 0.085217 0.930705 0.070000 0.084692 0.931117 1.76184 5.6333 3.8104 0.065187 0.584659 0.946254 0.066544 0.583711 0.946057 1.06600 3.8182 2.6794 0.442457 0.934366 0.954134 0.444266 0.934439 0.954081 1.38468 4.3758 3.3459 0.676468 0.426828 0.962938 0.674457 0.427513 0.963017 1.04918 3.2880 3.1708 0.613967 0.938493 0.982996 0.613779 0.940282 0.982965 1.03331 3.7278 2.5447