# Analysis of the density map superflip.xplor # Dimension of the map : 3 # Division of the map : 36 40 108 # 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. 0.869140 0.043540 -0.001453 0.867745 0.042499 -0.001475 1.03065 4.0599 2.7712 0.667632 0.969169 0.007261 0.671553 0.968264 0.006888 1.00092 4.2779 2.2385 0.023572 0.509592 0.033063 0.023338 0.509037 0.033140 1.79218 6.9457 2.7240 0.022040 0.011825 0.045008 0.019703 0.012012 0.044853 1.00815 4.5115 2.2655 0.396967 0.353685 0.055414 0.398102 0.355203 0.055466 1.25551 5.7542 2.1374 0.631078 0.856662 0.060329 0.629917 0.857426 0.059972 0.99631 4.0490 2.4678 0.564125 0.364254 0.082847 0.566554 0.363887 0.083283 1.02980 4.2754 2.3666 0.778362 0.831532 0.104662 0.780512 0.832685 0.105185 1.00957 4.1105 2.6161 0.978043 0.908476 0.096633 0.977846 0.909380 0.096469 1.04070 4.3805 2.2722 0.622593 0.270142 0.140407 0.622352 0.270230 0.140263 1.03331 4.2253 2.4543 0.118928 0.879287 0.139571 0.119998 0.879760 0.139634 1.79724 7.0087 2.8251 0.748778 0.729873 0.152809 0.748222 0.729689 0.152969 1.84458 7.1625 2.7442 0.478594 0.166564 0.171393 0.477625 0.166992 0.171055 0.98682 4.3485 2.2857 0.816766 0.284872 0.166910 0.816410 0.286203 0.166806 1.00734 4.3986 2.2857 0.229159 0.522729 0.194602 0.230169 0.522318 0.194649 1.80141 6.7656 2.7577 0.525403 0.081127 0.224696 0.525481 0.081802 0.225889 0.91189 3.8487 2.3666 0.867034 0.205331 0.220046 0.867143 0.206666 0.220150 0.99609 4.2294 2.3936 0.725028 0.102390 0.250595 0.725288 0.103414 0.250441 1.01073 4.0588 2.3869