176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.102500 0.000000 0.000000 }, { 6.051253 11.143492 0.000000 }, { 5.730204 -0.000001 20.924574 }] Dy 10.446863 2.900873 9.924107 2.069297 Dy 4.520741 2.900874 0.538180 2.070124 Dy 13.437094 8.242618 11.000467 2.069297 Dy 19.363216 8.242617 20.386394 2.070124 Dy 13.535052 5.503102 5.231143 1.840758 Dy 10.348905 5.640389 15.693430 1.840758 Dy 7.483803 6.388787 5.231143 2.075851 Dy 16.400154 4.754704 15.693430 2.075851 H 14.040068 1.441967 8.679513 0.140169 H 5.475281 3.351962 7.959708 0.136512 H 9.395788 10.686608 8.518394 0.129041 H 5.996957 2.179667 10.085645 0.134863 H 8.390440 1.337219 7.034842 0.151730 H 13.408816 10.506084 7.227348 0.138203 H 13.030035 1.441968 1.782774 0.140368 H 9.492323 3.351962 2.502579 0.137324 H 17.674320 10.686609 1.943893 0.129882 H 8.970646 2.179667 0.376642 0.136188 H 6.577163 1.337219 3.427445 0.152360 H 13.661291 10.506084 3.234939 0.138192 H 9.843889 9.701524 12.245061 0.140169 H 18.408676 7.791529 12.964866 0.136512 H 14.488169 0.456883 12.406180 0.129041 H 17.887000 8.963824 10.838929 0.134863 H 15.493517 9.806272 13.889732 0.151730 H 10.475141 0.637407 13.697226 0.138203 H 10.853922 9.701523 19.141800 0.140368 H 14.391634 7.791529 18.421995 0.137324 H 6.209637 0.456882 18.980681 0.129882 H 14.913311 8.963824 20.547932 0.136188 H 17.306794 9.806272 17.497129 0.152360 H 10.222666 0.637407 17.689635 0.138192 C 8.492508 4.062917 7.363358 0.654633 C 13.355585 7.782614 7.580973 0.626084 C 12.446152 3.166980 7.260827 0.605231 C 13.943454 3.104577 7.522384 0.145886 C 14.552245 2.130635 8.269392 -0.163914 C 3.848395 2.168523 8.413771 0.124474 C 4.536651 3.256128 7.846715 -0.176970 C 15.921116 4.183267 7.120633 0.148109 C 16.569196 5.360019 6.411289 0.629692 C 10.540113 8.433394 9.541606 0.573157 C 10.905984 9.906564 9.596010 0.141675 C 10.176148 10.898335 9.008029 -0.205560 C 4.550825 1.085376 9.131484 0.116666 C 5.691613 1.294873 9.911971 -0.196071 C 6.388718 0.220641 10.424623 0.181677 C 7.809103 0.305331 10.966569 0.511134 C 7.974909 3.184810 6.273187 0.132780 C 8.010257 1.798559 6.296204 -0.144389 C 13.494085 8.680780 6.363163 0.141025 C 13.466373 10.055887 6.394550 -0.164027 C 6.475097 4.062917 3.098929 0.653490 C 13.714521 7.782615 2.881314 0.623778 C 14.623952 3.166980 3.201460 0.606802 C 13.126650 3.104577 2.939903 0.144511 C 12.517858 2.130636 2.192895 -0.163387 C 11.119209 2.168523 2.048516 0.124022 C 10.430953 3.256128 2.615572 -0.178149 C 11.148989 4.183267 3.341654 0.146877 C 10.500909 5.360019 4.050998 0.630363 C 16.529994 8.433395 0.920681 0.573641 C 16.164123 9.906564 0.866277 0.142262 C 16.893960 10.898335 1.454258 -0.207921 C 10.416778 1.085376 1.330803 0.118168 C 9.275990 1.294874 0.550316 -0.199107 C 8.578884 0.220641 0.037664 0.183280 C 12.888703 0.305331 20.420292 0.511255 C 6.992695 3.184810 4.189100 0.134800 C 6.957346 1.798559 4.166083 -0.147116 C 13.576022 8.680780 4.099124 0.145631 C 13.603734 10.055887 4.067737 -0.164856 C 15.391449 7.080574 13.561216 0.654633 C 10.528372 3.360877 13.343601 0.626084 C 11.437805 7.976511 13.663747 0.605231 C 9.940503 8.038914 13.402190 0.145886 C 9.331712 9.012856 12.655182 -0.163914 C 20.035562 8.974968 12.510803 0.124475 C 19.347306 7.887363 13.077859 -0.176970 C 7.962841 6.960224 13.803941 0.148109 C 7.314761 5.783472 14.513285 0.629692 C 13.343844 2.710097 11.382968 0.573157 C 12.977973 1.236927 11.328564 0.141675 C 13.707809 0.245156 11.916545 -0.205560 C 19.333132 10.058115 11.793090 0.116666 C 18.192344 9.848618 11.012603 -0.196071 C 17.495239 10.922850 10.499951 0.181677 C 16.074854 10.838160 9.958005 0.511134 C 15.909048 7.958681 14.651387 0.132780 C 15.873700 9.344932 14.628370 -0.144389 C 10.389872 2.462711 14.561411 0.141025 C 10.417584 1.087604 14.530024 -0.164027 C 17.408860 7.080574 17.825645 0.653490 C 10.169436 3.360876 18.043260 0.623778 C 9.260005 7.976511 17.723114 0.606802 C 10.757307 8.038914 17.984671 0.144511 C 11.366099 9.012855 18.731679 -0.163387 C 12.764748 8.974968 18.876058 0.124022 C 13.453004 7.887363 18.309002 -0.178149 C 12.734968 6.960224 17.582920 0.146877 C 13.383048 5.783472 16.873576 0.630363 C 7.353963 2.710096 20.003893 0.573642 C 7.719834 1.236927 20.058297 0.142262 C 6.989997 0.245156 19.470316 -0.207921 C 13.467179 10.058115 19.593771 0.118168 C 14.607967 9.848617 20.374258 -0.199107 C 15.305073 10.922850 20.886910 0.183280 C 10.995254 10.838160 0.504282 0.511255 C 16.891262 7.958681 16.735474 0.134800 C 16.926611 9.344932 16.758491 -0.147116 C 10.307935 2.462711 16.825450 0.145631 C 10.280223 1.087604 16.856837 -0.164856 C 7.483801 1.094291 5.231143 0.122280 C 13.535054 10.789129 5.231143 0.110255 C 16.400156 10.049200 15.693430 0.122280 C 10.348903 0.354362 15.693430 0.110255 N 14.616233 4.094119 6.938589 -0.339473 N 11.983335 10.162864 10.330462 -0.371890 N 12.453871 4.094119 3.523698 -0.338114 N 15.086772 10.162865 0.131825 -0.372764 N 9.267724 7.049372 13.985985 -0.339473 N 11.900622 0.980627 10.594112 -0.371890 N 11.430086 7.049372 17.400876 -0.338114 N 8.797185 0.980626 20.792749 -0.372764 N 7.483802 3.844504 5.231143 -0.377018 N 13.535053 7.985426 5.231143 -0.345449 N 16.400155 7.298987 15.693430 -0.377018 N 10.348904 3.158065 15.693430 -0.345449 O 12.088544 3.913594 6.312944 -0.598937 O 11.691377 2.471626 7.982725 -0.641914 O 15.785862 6.108862 5.760535 -0.621465 O 5.698464 5.502656 6.507543 -0.693764 O 11.229996 7.637749 10.248856 -0.697290 O 9.554543 8.079031 8.859465 -0.586976 O 13.961964 10.539514 11.916545 -0.588373 O 8.738184 1.170066 10.518783 -0.580840 O 8.528904 5.288701 7.160389 -0.614077 O 8.804112 3.452253 8.430511 -0.678168 O 13.195984 6.556830 7.373820 -0.618554 O 13.400297 8.377677 8.650219 -0.663763 O 14.981561 3.913594 4.149343 -0.599137 O 3.276226 2.471626 2.479562 -0.642839 O 11.284243 6.108862 4.701752 -0.621178 O 9.269141 5.502656 3.954744 -0.694042 O 15.840110 7.637749 0.213431 -0.697490 O 5.413063 8.079032 1.602822 -0.587260 O 18.838348 10.539514 19.470316 -0.588671 O 11.959623 1.170066 20.868078 -0.580587 O 6.438701 5.288701 3.301898 -0.613750 O 6.163492 3.452254 2.031776 -0.677659 O 13.874121 6.556831 3.088467 -0.619061 O 13.669809 8.377677 1.812068 -0.662538 O 11.795413 7.229897 14.611630 -0.598937 O 12.192580 8.671865 12.941849 -0.641914 O 8.098095 5.034629 15.164039 -0.621465 O 18.185493 5.640835 14.417031 -0.693764 O 12.653961 3.505742 10.675718 -0.697290 O 14.329414 3.064460 12.065109 -0.586976 O 9.921993 0.603977 9.008029 -0.588372 O 15.145773 9.973425 10.405791 -0.580840 O 15.355053 5.854790 13.764185 -0.614077 O 15.079845 7.691238 12.494063 -0.678168 O 10.687973 4.586661 13.550754 -0.618554 O 10.483660 2.765814 12.274355 -0.663763 O 8.902396 7.229897 16.775231 -0.599137 O 20.607731 8.671865 18.445012 -0.642839 O 12.599714 5.034629 16.222822 -0.621178 O 14.614816 5.640835 16.969830 -0.694042 O 8.043847 3.505742 20.711143 -0.697490 O 18.470894 3.064459 19.321752 -0.587260 O 5.045609 0.603977 1.454258 -0.588671 O 11.924334 9.973425 0.056496 -0.580587 O 17.445256 5.854790 17.622676 -0.613750 O 17.720465 7.691237 18.892798 -0.677659 O 10.009836 4.586660 17.836107 -0.619061 O 10.214148 2.765814 19.112506 -0.662538 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Dy 10.446863 2.900873 9.924107 2.069297 106.347107 0.22152297E+04 0.69593488E+05 14.790095 12.636971 2.290056 2.470805 0.999800 71.623963 162.318803 0.721203 0.270333 -1.332995 -0.041046 0.032279 -0.023883 0.057420 0.100341 -0.097407 0.017839 -0.194920 -0.138268 -0.184835 0.019319 0.165515 16.917375 16.760911 0.518714 2.391144 12.095665 -1.615033 21.895550 0.000008 2 Dy 4.520741 2.900874 0.538180 2.070124 106.091487 0.22086787E+04 0.69332756E+05 14.762748 12.614604 2.295903 2.472975 0.999820 71.577077 162.121057 0.722195 0.270176 -1.333257 0.040919 0.032042 0.024423 0.057424 -0.099590 -0.097704 -0.017649 -0.194462 -0.137279 -0.184592 0.019878 0.164714 16.885361 16.728324 -0.516556 2.385570 12.073165 1.611123 21.854593 0.000008 3 Dy 13.437094 8.242618 11.000467 2.069297 106.347124 0.22152301E+04 0.69593507E+05 14.790097 12.636973 2.290056 2.470805 0.999800 71.623965 162.318814 0.721203 0.270333 -1.332995 0.041046 -0.032279 0.023883 0.057420 0.100341 -0.097407 0.017839 -0.194920 -0.138268 -0.184835 0.019319 0.165516 16.917377 16.760914 0.518713 2.391146 12.095666 -1.615033 21.895552 0.000008 4 Dy 19.363216 8.242617 20.386394 2.070124 106.091486 0.22086786E+04 0.69332754E+05 14.762748 12.614604 2.295903 2.472975 0.999820 71.577078 162.121058 0.722195 0.270176 -1.333257 -0.040919 -0.032042 -0.024423 0.057424 -0.099590 -0.097704 -0.017649 -0.194462 -0.137279 -0.184592 0.019878 0.164714 16.885361 16.728324 -0.516556 2.385570 12.073165 1.611123 21.854593 0.000008 5 Dy 13.535052 5.503102 5.231143 1.840758 165.082108 0.38008331E+04 0.13644027E+06 20.874172 17.618153 2.672433 2.528505 0.999452 78.635775 189.494933 0.557146 0.306248 -1.294154 -0.000147 0.018523 0.000450 0.018529 -0.000015 -0.141474 -0.000530 0.256366 -0.049173 -0.119999 -0.100773 0.220772 24.336313 20.467585 -0.000775 3.494066 28.282967 0.001228 24.258386 -0.000000 6 Dy 10.348905 5.640389 15.693430 1.840758 165.082108 0.38008332E+04 0.13644028E+06 20.874172 17.618153 2.672433 2.528505 0.999452 78.635774 189.494931 0.557146 0.306248 -1.294154 0.000147 -0.018523 -0.000450 0.018529 -0.000015 -0.141474 -0.000530 0.256366 -0.049173 -0.119999 -0.100773 0.220772 24.336313 20.467585 -0.000778 3.494067 28.282967 0.001232 24.258386 0.000000 7 Dy 7.483803 6.388787 5.231143 2.075851 70.583755 0.15155682E+04 0.43457244E+05 11.044193 10.308556 3.133692 2.750922 0.999091 69.467624 152.165684 0.812396 0.262937 -1.337496 0.000981 0.092782 0.000209 0.092787 0.000218 0.070185 -0.000082 0.023147 0.266289 -0.064877 -0.055949 0.120826 11.512575 13.616409 -0.000612 -1.507794 11.333109 -0.000079 9.588206 -0.000001 8 Dy 16.400154 4.754704 15.693430 2.075851 70.583666 0.15155658E+04 0.43457156E+05 11.044181 10.308546 3.133694 2.750922 0.999091 69.467612 152.165614 0.812397 0.262937 -1.337497 -0.000981 -0.092782 -0.000209 0.092787 0.000218 0.070185 -0.000082 0.023146 0.266288 -0.064877 -0.055948 0.120825 11.512562 13.616393 -0.000611 -1.507792 11.333097 -0.000081 9.588196 -0.000001 9 H 14.040068 1.441967 8.679513 0.140169 1.070269 0.79803312E+01 0.79299773E+02 1.815692 1.719874 -1.304230 2.282491 0.993519 3.638301 10.682592 0.443457 1.389964 -0.685649 -0.024280 -0.026792 0.017562 0.040197 0.010297 -0.000098 -0.007011 -0.007212 -0.022124 -0.011965 -0.004097 0.016062 1.852163 1.890301 0.237076 -0.291905 1.919486 -0.421947 1.746702 0.000001 10 H 5.475281 3.351962 7.959708 0.136512 1.022899 0.75130135E+01 0.73062788E+02 1.711757 1.629919 -1.161782 2.341288 0.995360 3.533050 10.047102 0.474980 1.326017 -0.698285 0.037309 0.008715 0.005918 0.038768 0.005128 0.005718 -0.002549 0.012667 -0.022519 -0.011152 -0.001813 0.012965 1.735229 2.322964 0.019760 0.045116 1.450814 -0.103065 1.431909 0.000001 11 H 9.395788 10.686608 8.518394 0.129041 1.368391 0.11302225E+02 0.12114610E+03 2.054219 1.984263 -1.388729 2.224119 0.994095 3.795756 11.156972 0.437416 1.306369 -0.704251 -0.030559 -0.007561 -0.016324 0.035461 -0.001692 0.009411 -0.004193 0.022290 -0.003354 -0.012355 -0.004762 0.017117 2.043479 2.401182 0.022566 0.398030 1.892179 0.013847 1.837074 0.000003 12 H 5.996957 2.179667 10.085645 0.134863 1.197387 0.92970937E+01 0.94449159E+02 1.851489 1.778748 -1.088654 2.375969 0.996703 3.458496 9.742259 0.472435 1.276183 -0.711797 0.010656 0.034684 0.011599 0.038093 0.001659 0.006591 0.005497 -0.022478 -0.020829 -0.014202 -0.002260 0.016461 1.849451 1.686656 0.193029 0.118486 2.290389 0.094577 1.571308 0.000003 13 H 8.390440 1.337219 7.034842 0.151730 0.969513 0.69937545E+01 0.67534357E+02 1.718543 1.622945 -1.390335 2.242843 0.993752 3.654263 10.728435 0.449121 1.412304 -0.679954 0.019543 -0.017318 0.029295 0.039244 -0.001929 0.001510 -0.002926 -0.002861 0.004696 -0.003185 -0.001700 0.004885 1.755647 1.531993 -0.095749 0.353780 1.709013 -0.289893 2.025936 0.000001 14 H 13.408816 10.506084 7.227348 0.138203 0.901486 0.64451345E+01 0.60965925E+02 1.640599 1.561268 -1.134756 2.361476 0.995621 3.566989 10.357765 0.456559 1.418254 -0.679380 0.000017 0.015892 0.037321 0.040564 -0.001431 -0.002390 0.007319 -0.010806 0.033193 -0.011239 -0.003739 0.014979 1.672930 1.290549 0.002921 -0.078621 1.683595 0.302755 2.044647 0.000000 15 H 13.030035 1.441968 1.782774 0.140368 1.063037 0.79094814E+01 0.78373289E+02 1.803092 1.708836 -1.275412 2.294601 0.993843 3.620774 10.595117 0.446480 1.384472 -0.686743 0.024825 -0.026819 -0.017566 0.040548 -0.010108 -0.000112 0.007081 -0.007517 -0.021982 -0.011902 -0.004074 0.015975 1.838904 1.876613 -0.234207 -0.288399 1.905476 0.416859 1.734623 0.000001 16 H 9.492323 3.351962 2.502579 0.137324 1.021062 0.74975669E+01 0.72887944E+02 1.711064 1.629323 -1.166271 2.340024 0.995264 3.530433 10.043759 0.474510 1.327778 -0.697930 -0.036944 0.008576 -0.006151 0.038422 -0.005129 0.005580 0.002545 0.012790 -0.022172 -0.011018 -0.001889 0.012907 1.734494 2.321721 -0.019703 0.045109 1.450321 0.102955 1.431439 0.000001 17 H 17.674320 10.686609 1.943893 0.129882 1.359815 0.11213774E+02 0.11996325E+03 2.046013 1.976848 -1.382094 2.227741 0.994172 3.783245 11.109664 0.438110 1.306851 -0.704179 0.030440 -0.007656 0.016014 0.035237 0.002054 0.009311 0.004106 0.021959 -0.003351 -0.012088 -0.004895 0.016983 2.035231 2.390373 -0.022454 0.395123 1.885010 -0.013738 1.830311 0.000003 18 H 8.970646 2.179667 0.376642 0.136188 1.188845 0.92137277E+01 0.93376836E+02 1.841320 1.769700 -1.077303 2.381445 0.996860 3.446058 9.690486 0.474140 1.274663 -0.712122 -0.010371 0.034355 -0.011463 0.037673 -0.001692 0.006585 -0.005579 -0.021916 -0.021219 -0.014105 -0.002207 0.016312 1.839174 1.678043 -0.190936 0.117376 2.275477 -0.093550 1.564002 0.000003 19 H 6.577163 1.337219 3.427445 0.152360 0.966449 0.69677546E+01 0.67226977E+02 1.715740 1.620599 -1.390815 2.242797 0.993760 3.649063 10.711966 0.449123 1.413480 -0.679749 -0.019309 -0.017245 -0.029489 0.039241 0.001902 0.001469 0.002854 -0.002724 0.004439 -0.003080 -0.001671 0.004751 1.752677 1.529710 0.095281 0.352613 1.706340 0.288805 2.021981 0.000001 20 H 13.661291 10.506084 3.234939 0.138192 0.904023 0.64680426E+01 0.61242482E+02 1.644023 1.564245 -1.135185 2.360449 0.995495 3.574253 10.387021 0.455993 1.418627 -0.679273 -0.000119 0.015766 -0.037122 0.040332 0.001424 -0.002449 -0.007468 -0.010888 0.033132 -0.011277 -0.003824 0.015100 1.676535 1.292682 -0.002901 -0.078897 1.687112 -0.303988 2.049811 0.000000 21 H 9.843889 9.701524 12.245061 0.140169 1.070269 0.79803339E+01 0.79299800E+02 1.815692 1.719874 -1.304231 2.282491 0.993519 3.638301 10.682590 0.443457 1.389964 -0.685649 0.024280 0.026792 -0.017562 0.040197 0.010296 -0.000098 -0.007011 -0.007212 -0.022124 -0.011965 -0.004097 0.016062 1.852163 1.890301 0.237076 -0.291905 1.919486 -0.421947 1.746701 0.000001 22 H 18.408676 7.791529 12.964866 0.136512 1.022899 0.75130139E+01 0.73062787E+02 1.711757 1.629918 -1.161782 2.341288 0.995360 3.533050 10.047099 0.474980 1.326016 -0.698285 -0.037309 -0.008715 -0.005918 0.038768 0.005128 0.005718 -0.002549 0.012667 -0.022519 -0.011152 -0.001813 0.012965 1.735229 2.322964 0.019760 0.045116 1.450814 -0.103065 1.431908 0.000001 23 H 14.488169 0.456883 12.406180 0.129041 1.368386 0.11302171E+02 0.12114534E+03 2.054211 1.984256 -1.388726 2.224120 0.994096 3.795748 11.156927 0.437418 1.306365 -0.704251 0.030559 0.007561 0.016324 0.035461 -0.001692 0.009411 -0.004192 0.022290 -0.003353 -0.012355 -0.004762 0.017117 2.043471 2.401172 0.022566 0.398027 1.892172 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0.997763 30.031565 82.279999 0.643483 0.371805 -1.125613 -0.031958 -0.009217 -0.092301 0.098111 0.004236 -0.004649 -0.051042 0.100366 -0.169191 -0.093065 0.014085 0.078980 13.473052 6.957117 0.250699 -1.039121 11.090869 -6.986849 22.371169 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000104 The total net atomic charge of the unit cell is -0.000013 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 78652 The rms potential error without charges in kcal/mol is= 13.02596 The rms potential error with partial charges in kcal/mol is= 2.09378 The RRMSE value at monopole order= 0.16074 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.07663 The RRMSE value at monopole order with cloud penetration is= 0.15942 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.10965 The RRMSE value at dipole order= 0.08519 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.08514 The RRMSE value at dipole order with cloud penetration= 0.08331 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.