172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.814000 0.000000 0.000000 }, { 0.000000 10.814000 0.000000 }, { 0.000000 0.000000 25.410000 }] Zn 4.937564 4.964275 23.396257 0.736030 Zn 5.876436 5.849725 10.691258 0.736030 Zn 0.442725 10.344564 4.338757 0.736030 Zn 10.371275 0.469436 17.043757 0.736030 Zn 0.469436 10.371275 8.366243 0.736025 Zn 10.344564 0.442725 21.071243 0.736025 Zn 4.964275 4.937564 2.013743 0.736025 Zn 5.849725 5.876436 14.718743 0.736025 H 3.590248 3.417224 20.117097 0.115398 H 1.745380 2.166044 19.558077 0.119556 H 1.010028 1.564786 23.334003 0.120999 H 7.524381 7.968837 23.430561 0.130191 H 7.223752 7.396776 7.412097 0.115398 H 9.068620 8.647956 6.853077 0.119557 H 9.803972 9.249214 10.629003 0.120999 H 3.289619 2.845163 10.725561 0.130191 H 1.989776 8.997248 1.059597 0.115398 H 3.240956 7.152380 0.500577 0.119557 H 3.842214 6.417028 4.276503 0.120999 H 8.252163 2.117381 4.373061 0.130191 H 8.824224 1.816752 13.764597 0.115398 H 7.573044 3.661620 13.205577 0.119557 H 6.971786 4.396972 16.981503 0.120999 H 2.561837 8.696619 17.078061 0.130191 H 1.816752 8.824224 11.645403 0.115398 H 3.661620 7.573044 12.204423 0.119557 H 4.396972 6.971786 8.428497 0.120999 H 8.696619 2.561837 8.331939 0.130191 H 8.997248 1.989776 24.350403 0.115398 H 7.152380 3.240956 24.909423 0.119557 H 6.417028 3.842214 21.133497 0.120999 H 2.117381 8.252163 21.036939 0.130191 H 3.417224 3.590248 5.292903 0.115398 H 2.166044 1.745380 5.851923 0.119556 H 1.564786 1.010028 2.075997 0.120999 H 7.968837 7.524381 1.979439 0.130191 H 7.396776 7.223752 17.997903 0.115398 H 8.647956 9.068620 18.556923 0.119557 H 9.249214 9.803972 14.780997 0.120999 H 2.845163 3.289619 14.684439 0.130191 H 10.208416 10.208416 0.000000 0.119857 H 0.605584 0.605584 12.705000 0.119857 H 6.012584 4.801416 6.352500 0.119857 H 4.801416 6.012584 19.057500 0.119857 C 3.059281 3.064688 20.794782 0.068979 C 1.959497 2.283917 20.455304 0.042757 C 1.523693 1.940032 22.655556 0.028056 C 2.612662 2.740268 22.987411 0.135912 C 2.939245 3.001966 24.376829 0.246199 C 7.950453 8.203500 24.223607 -0.120996 C 8.946422 9.170272 24.213951 -0.013487 C 9.369250 9.816949 22.927951 0.577117 C 7.754719 7.749312 8.089782 0.068979 C 8.854503 8.530083 7.750304 0.042757 C 9.290307 8.873968 9.950556 0.028056 C 8.201338 8.073732 10.282411 0.135912 C 7.874755 7.812034 11.671829 0.246199 C 2.863547 2.610500 11.518607 -0.120996 C 1.867578 1.643728 11.508951 -0.013487 C 1.444750 0.997051 10.222951 0.577117 C 2.342312 8.466281 1.737282 0.068979 C 3.123083 7.366497 1.397804 0.042757 C 3.466968 6.930693 3.598056 0.028056 C 2.666732 8.019662 3.929911 0.135912 C 2.405034 8.346245 5.319329 0.246199 C 8.017500 2.543453 5.166107 -0.120996 C 7.050728 3.539422 5.156451 -0.013487 C 6.404051 3.962250 3.870451 0.577117 C 8.471688 2.347719 14.442282 0.068979 C 7.690917 3.447503 14.102804 0.042757 C 7.347032 3.883307 16.303056 0.028056 C 8.147268 2.794338 16.634911 0.135912 C 8.408966 2.467755 18.024329 0.246199 C 2.796500 8.270547 17.871107 -0.120996 C 3.763272 7.274578 17.861451 -0.013487 C 4.409949 6.851750 16.575451 0.577117 C 2.347719 8.471688 10.967718 0.068978 C 3.447503 7.690917 11.307196 0.042757 C 3.883307 7.347032 9.106944 0.028056 C 2.794338 8.147268 8.775089 0.135912 C 2.467755 8.408966 7.385671 0.246195 C 8.270547 2.796500 7.538893 -0.120997 C 7.274578 3.763272 7.548549 -0.013487 C 6.851750 4.409949 8.834549 0.577117 C 8.466281 2.342312 23.672718 0.068978 C 7.366497 3.123083 24.012196 0.042757 C 6.930693 3.466968 21.811944 0.028056 C 8.019662 2.666732 21.480089 0.135912 C 8.346245 2.405034 20.090671 0.246195 C 2.543453 8.017500 20.243893 -0.120997 C 3.539422 7.050728 20.253549 -0.013487 C 3.962250 6.404051 21.539549 0.577117 C 3.064688 3.059281 4.615218 0.068978 C 2.283917 1.959497 4.954696 0.042757 C 1.940032 1.523693 2.754444 0.028056 C 2.740268 2.612662 2.422589 0.135912 C 3.001966 2.939245 1.033171 0.246195 C 8.203500 7.950453 1.186393 -0.120996 C 9.170272 8.946422 1.196049 -0.013487 C 9.816949 9.369250 2.482049 0.577117 C 7.749312 7.754719 17.320218 0.068978 C 8.530083 8.854503 17.659696 0.042757 C 8.873968 9.290307 15.459444 0.028056 C 8.073732 8.201338 15.127589 0.135912 C 7.812034 7.874755 13.738171 0.246195 C 2.610500 2.863547 13.891393 -0.120996 C 1.643728 1.867578 13.901049 -0.013487 C 0.997051 1.444750 15.187049 0.577117 C 6.529493 6.529493 0.000000 0.597895 C 7.588184 7.588184 0.000000 -0.030535 C 9.550925 9.550925 0.000000 -0.142013 C 4.284507 4.284507 12.705000 0.597895 C 3.225816 3.225816 12.705000 -0.030535 C 1.263075 1.263075 12.705000 -0.142013 C 9.691507 1.122493 6.352500 0.597895 C 8.632816 2.181184 6.352500 -0.030535 C 6.670075 4.143925 6.352500 -0.142013 C 1.122493 9.691507 19.057500 0.597895 C 2.181184 8.632816 19.057500 -0.030535 C 4.143925 6.670075 19.057500 -0.142013 N 1.204680 1.702124 21.388105 -0.153487 N 3.372887 3.318817 22.061216 -0.226788 N 3.863842 3.897366 24.733332 -0.206471 N 9.609320 9.111876 8.683105 -0.153487 N 7.441113 7.495183 9.356216 -0.226788 N 6.950158 6.916634 12.028332 -0.206471 N 3.704876 6.611680 2.330605 -0.153487 N 2.088183 8.779887 3.003716 -0.226788 N 1.509634 9.270842 5.675832 -0.206471 N 7.109124 4.202320 15.035605 -0.153487 N 8.725817 2.034113 15.708716 -0.226788 N 9.304366 1.543158 18.380832 -0.206471 N 4.202320 7.109124 10.374395 -0.153487 N 2.034113 8.725817 9.701284 -0.226788 N 1.543158 9.304366 7.029168 -0.206429 N 6.611680 3.704876 23.079395 -0.153487 N 8.779887 2.088183 22.406284 -0.226788 N 9.270842 1.509634 19.734168 -0.206429 N 1.702124 1.204680 4.021895 -0.153487 N 3.318817 3.372887 3.348784 -0.226788 N 3.897366 3.863842 0.676668 -0.206429 N 9.111876 9.609320 16.726895 -0.153487 N 7.495183 7.441113 16.053784 -0.226788 N 6.916634 6.950158 13.381668 -0.206429 N 2.374863 2.374863 0.000000 -0.399406 N 8.439137 8.439137 12.705000 -0.399406 N 3.032137 7.781863 6.352500 -0.399406 N 7.781863 3.032137 19.057500 -0.399406 O 5.809281 6.431627 24.390551 -0.544664 O 8.658770 9.762879 21.908756 -0.570626 O 10.450650 10.457138 22.922107 -0.557590 O 5.004719 4.382373 11.685551 -0.544664 O 2.155230 1.051121 9.203756 -0.570626 O 0.363350 0.356862 10.217107 -0.557590 O 9.789373 0.402281 5.333051 -0.544664 O 6.458121 3.251770 2.851256 -0.570626 O 5.763862 5.043650 3.864607 -0.557590 O 1.024627 10.411719 18.038051 -0.544664 O 4.355879 7.562230 15.556256 -0.570626 O 5.050138 5.770350 16.569607 -0.557590 O 10.411719 1.024627 7.371949 -0.544663 O 7.562230 4.355879 9.853744 -0.570626 O 5.770350 5.050138 8.840393 -0.557590 O 0.402281 9.789373 20.076949 -0.544663 O 3.251770 6.458121 22.558744 -0.570626 O 5.043650 5.763862 21.545393 -0.557590 O 6.431627 5.809281 1.019449 -0.544663 O 9.762879 8.658770 3.501244 -0.570626 O 10.457138 10.450650 2.487893 -0.557591 O 4.382373 5.004719 13.724449 -0.544663 O 1.051121 2.155230 16.206244 -0.570626 O 0.356862 0.363350 15.192893 -0.557590 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 Zn 4.937564 4.964275 23.396257 0.736030 114.196607 0.23451341E+04 0.78878793E+05 19.077405 15.771312 0.508121 1.971785 0.998515 50.428465 141.066627 0.457841 0.397740 -1.146695 -0.004538 0.112972 -0.020690 0.114941 0.020307 0.006577 -0.006006 -0.004232 -0.013853 -0.022535 -0.000191 0.022726 22.538247 21.784550 2.471364 1.542160 22.603864 -1.663645 23.226329 -0.000004 2 Zn 5.876436 5.849725 10.691258 0.736030 114.196610 0.23451341E+04 0.78878794E+05 19.077405 15.771311 0.508121 1.971785 0.998515 50.428466 141.066626 0.457841 0.397740 -1.146695 0.004538 -0.112972 -0.020690 0.114941 0.020307 -0.006577 0.006006 -0.004232 -0.013852 -0.022535 -0.000191 0.022726 22.538247 21.784552 2.471376 -1.542153 22.603865 1.663639 23.226325 -0.000004 3 Zn 0.442725 10.344564 4.338757 0.736030 114.196603 0.23451340E+04 0.78878787E+05 19.077404 15.771311 0.508121 1.971785 0.998515 50.428464 141.066621 0.457841 0.397740 -1.146695 -0.112972 -0.004538 -0.020690 0.114941 -0.020307 0.006006 0.006577 0.004232 -0.013853 -0.022535 -0.000191 0.022726 22.538246 22.603863 -2.471365 1.663644 21.784549 1.542160 23.226327 -0.000004 4 Zn 10.371275 0.469436 17.043757 0.736030 114.196602 0.23451340E+04 0.78878787E+05 19.077404 15.771311 0.508121 1.971785 0.998515 50.428464 141.066621 0.457841 0.397740 -1.146695 0.112972 0.004538 -0.020690 0.114941 -0.020307 -0.006006 -0.006577 0.004232 -0.013853 -0.022535 -0.000191 0.022726 22.538246 22.603863 -2.471364 -1.663645 21.784549 -1.542160 23.226326 -0.000003 5 Zn 0.469436 10.371275 8.366243 0.736025 114.197060 0.23451496E+04 0.78879448E+05 19.077455 15.771367 0.508122 1.971784 0.998515 50.428607 141.067157 0.457840 0.397740 -1.146695 0.004536 0.112973 0.020691 0.114942 -0.020307 0.006578 0.006005 -0.004232 -0.013852 -0.022536 -0.000190 0.022726 22.538293 21.784597 -2.471332 1.542213 22.603900 1.663604 23.226381 -0.000004 6 Zn 10.344564 0.442725 21.071243 0.736025 114.197063 0.23451497E+04 0.78879452E+05 19.077455 15.771367 0.508122 1.971784 0.998515 50.428608 141.067159 0.457840 0.397740 -1.146695 -0.004536 -0.112973 0.020691 0.114942 -0.020307 -0.006578 -0.006005 -0.004231 -0.013851 -0.022536 -0.000190 0.022726 22.538293 21.784597 -2.471332 -1.542213 22.603900 -1.663604 23.226381 -0.000004 7 Zn 4.964275 4.937564 2.013743 0.736025 114.197068 0.23451498E+04 0.78879456E+05 19.077456 15.771368 0.508122 1.971784 0.998515 50.428609 141.067165 0.457840 0.397740 -1.146695 0.112973 -0.004536 0.020691 0.114942 0.020307 0.006005 -0.006578 0.004231 -0.013851 -0.022536 -0.000190 0.022726 22.538294 22.603901 2.471332 1.663605 21.784597 -1.542213 23.226384 -0.000004 8 Zn 5.849725 5.876436 14.718743 0.736025 114.197062 0.23451497E+04 0.78879452E+05 19.077455 15.771367 0.508122 1.971784 0.998515 50.428608 141.067160 0.457840 0.397740 -1.146695 -0.112973 0.004536 0.020691 0.114942 0.020307 -0.006005 0.006578 0.004232 -0.013852 -0.022536 -0.000190 0.022726 22.538293 22.603899 2.471331 -1.663605 21.784596 1.542213 23.226383 -0.000003 9 H 3.590248 3.417224 20.117097 0.115398 1.103956 0.77222579E+01 0.74574170E+02 1.729718 1.599839 -0.776585 2.524173 0.999676 3.232431 8.754586 0.510296 1.242910 -0.719582 0.027678 0.018590 -0.034273 0.047815 0.010949 -0.003761 -0.001455 0.010642 0.041373 -0.019087 0.003724 0.015363 1.783202 1.790968 0.323462 -0.425372 1.614023 -0.311011 1.944615 0.000000 10 H 1.745380 2.166044 19.558077 0.119556 1.061554 0.74134369E+01 0.71269589E+02 1.713219 1.587181 -0.892192 2.473019 0.998978 3.329777 9.166753 0.499985 1.274279 -0.711054 -0.009501 -0.003518 -0.047878 0.048938 0.009027 -0.000923 -0.004449 0.009002 0.040029 -0.017121 0.002554 0.014566 1.774144 1.503259 0.126218 0.314877 1.436565 0.221015 2.382606 -0.000000 11 H 1.010028 1.564786 23.334003 0.120999 1.122187 0.81094506E+01 0.80746083E+02 1.844643 1.709256 -1.390752 2.229369 0.993612 3.771890 11.014266 0.455326 1.350995 -0.691915 -0.022648 -0.019107 0.030627 0.042614 0.001519 -0.009597 -0.000946 0.003969 0.005484 -0.008193 -0.003074 0.011266 1.899634 2.010906 0.419597 -0.297779 1.713889 -0.230293 1.974107 0.000000 12 H 7.524381 7.968837 23.430561 0.130191 1.108690 0.82984792E+01 0.82052652E+02 1.751783 1.671452 -1.227099 2.309289 0.995799 3.494146 9.752836 0.490672 1.262469 -0.712769 -0.019692 -0.008950 -0.034474 0.040698 0.000893 0.007515 0.007461 0.003695 0.022839 -0.009938 -0.004291 0.014229 1.770506 1.679177 0.278040 0.280228 1.601328 0.131500 2.031014 0.000001 13 H 7.223752 7.396776 7.412097 0.115398 1.103956 0.77222593E+01 0.74574188E+02 1.729719 1.599840 -0.776585 2.524172 0.999676 3.232431 8.754587 0.510296 1.242910 -0.719582 -0.027678 -0.018590 -0.034273 0.047815 0.010949 0.003761 0.001455 0.010642 0.041373 -0.019087 0.003724 0.015363 1.783202 1.790969 0.323462 0.425372 1.614023 0.311011 1.944615 0.000000 14 H 9.068620 8.647956 6.853077 0.119557 1.061553 0.74134370E+01 0.71269593E+02 1.713219 1.587181 -0.892192 2.473019 0.998978 3.329777 9.166754 0.499985 1.274279 -0.711054 0.009501 0.003518 -0.047878 0.048938 0.009027 0.000923 0.004449 0.009002 0.040029 -0.017121 0.002554 0.014566 1.774144 1.503259 0.126218 -0.314877 1.436565 -0.221015 2.382606 -0.000000 15 H 9.803972 9.249214 10.629003 0.120999 1.122187 0.81094506E+01 0.80746083E+02 1.844643 1.709256 -1.390752 2.229369 0.993612 3.771890 11.014266 0.455326 1.350995 -0.691915 0.022648 0.019107 0.030627 0.042614 0.001519 0.009597 0.000946 0.003969 0.005484 -0.008193 -0.003074 0.011266 1.899634 2.010906 0.419597 0.297779 1.713889 0.230293 1.974107 0.000000 16 H 3.289619 2.845163 10.725561 0.130191 1.108691 0.82984836E+01 0.82052703E+02 1.751783 1.671453 -1.227099 2.309288 0.995799 3.494147 9.752838 0.490672 1.262469 -0.712769 0.019692 0.008950 -0.034474 0.040698 0.000893 -0.007515 -0.007461 0.003695 0.022839 -0.009938 -0.004291 0.014229 1.770507 1.679177 0.278040 -0.280228 1.601329 -0.131500 2.031014 0.000001 17 H 1.989776 8.997248 1.059597 0.115398 1.103955 0.77222553E+01 0.74574142E+02 1.729718 1.599839 -0.776585 2.524172 0.999676 3.232430 8.754584 0.510296 1.242910 -0.719582 -0.018590 0.027678 -0.034273 0.047815 -0.010949 0.001455 -0.003761 -0.010642 0.041373 -0.019087 0.003724 0.015363 1.783202 1.614023 -0.323462 0.311011 1.790968 -0.425372 1.944615 0.000000 18 H 3.240956 7.152380 0.500577 0.119557 1.061554 0.74134388E+01 0.71269610E+02 1.713219 1.587181 -0.892192 2.473019 0.998978 3.329777 9.166752 0.499985 1.274278 -0.711054 0.003518 -0.009501 -0.047878 0.048938 -0.009027 0.004449 -0.000923 -0.009002 0.040029 -0.017121 0.002554 0.014566 1.774143 1.436565 -0.126218 -0.221015 1.503259 0.314877 2.382606 -0.000000 19 H 3.842214 6.417028 4.276503 0.120999 1.122186 0.81094447E+01 0.80746016E+02 1.844643 1.709256 -1.390752 2.229369 0.993612 3.771889 11.014265 0.455325 1.350996 -0.691915 0.019107 -0.022648 0.030627 0.042614 -0.001519 0.000946 -0.009597 -0.003969 0.005484 -0.008193 -0.003074 0.011266 1.899634 1.713889 -0.419597 0.230293 2.010906 -0.297779 1.974107 0.000000 20 H 8.252163 2.117381 4.373061 0.130191 1.108691 0.82984876E+01 0.82052754E+02 1.751783 1.671453 -1.227099 2.309288 0.995799 3.494148 9.752842 0.490672 1.262469 -0.712769 0.008950 -0.019692 -0.034474 0.040698 -0.000893 -0.007461 0.007515 -0.003695 0.022839 -0.009938 -0.004291 0.014229 1.770507 1.601329 -0.278040 -0.131500 1.679178 0.280229 2.031014 0.000001 21 H 8.824224 1.816752 13.764597 0.115398 1.103956 0.77222591E+01 0.74574183E+02 1.729718 1.599839 -0.776585 2.524172 0.999676 3.232431 8.754585 0.510296 1.242909 -0.719582 0.018590 -0.027678 -0.034273 0.047815 -0.010949 -0.001455 0.003761 -0.010642 0.041373 -0.019087 0.003724 0.015363 1.783202 1.614023 -0.323462 -0.311011 1.790968 0.425372 1.944615 0.000001 22 H 7.573044 3.661620 13.205577 0.119557 1.061554 0.74134386E+01 0.71269609E+02 1.713219 1.587181 -0.892192 2.473019 0.998978 3.329777 9.166753 0.499985 1.274279 -0.711054 -0.003518 0.009501 -0.047878 0.048938 -0.009027 -0.004449 0.000923 -0.009002 0.040029 -0.017121 0.002554 0.014566 1.774144 1.436565 -0.126218 0.221015 1.503259 -0.314877 2.382606 -0.000000 23 H 6.971786 4.396972 16.981503 0.120999 1.122187 0.81094506E+01 0.80746083E+02 1.844643 1.709256 -1.390752 2.229369 0.993612 3.771890 11.014266 0.455326 1.350995 -0.691915 -0.019107 0.022648 0.030627 0.042614 -0.001519 -0.000946 0.009597 -0.003969 0.005484 -0.008193 -0.003074 0.011266 1.899634 1.713889 -0.419597 -0.230293 2.010906 0.297779 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20.455304 0.042757 25.367474 0.32261271E+03 0.70182067E+04 7.470764 5.970683 0.470968 2.175996 0.999828 25.394258 69.533215 0.679459 0.414379 -1.068746 -0.029376 -0.022330 0.035257 0.051036 -0.037223 -0.005499 -0.002386 -0.033814 0.029509 -0.046423 0.010422 0.036001 8.254946 8.643088 3.476460 0.913035 6.583132 0.718663 9.538617 0.000001 47 C 1.523693 1.940032 22.655556 0.028056 29.922213 0.35170959E+03 0.78824860E+04 8.567534 6.388120 -0.045326 2.006413 0.998701 26.647810 76.069334 0.628107 0.435104 -1.047170 -0.006454 -0.022725 -0.048024 0.053520 -0.067839 -0.014525 -0.007940 -0.076334 -0.098260 -0.069013 -0.025204 0.094217 10.141167 10.872578 4.610973 2.677370 7.723579 1.996018 11.827344 0.000002 48 C 2.612662 2.740268 22.987411 0.135912 35.675431 0.36104770E+03 0.80783627E+04 9.538324 6.411320 -0.008092 2.026989 0.999311 25.252237 70.119975 0.641188 0.426935 -1.060816 0.018454 0.016961 -0.030122 0.039186 -0.041897 -0.002691 -0.006572 -0.046064 -0.069338 -0.038379 -0.021210 0.059589 12.207480 10.552334 4.350017 3.367838 7.929729 2.449954 18.140375 0.000001 49 C 2.939245 3.001966 24.376829 0.246199 35.649698 0.33474883E+03 0.73869334E+04 9.697543 6.239527 -0.114857 1.984135 0.999390 25.018397 70.141235 0.636422 0.436130 -1.049854 -0.003032 0.002205 0.038288 0.038471 -0.042118 0.006738 0.010050 0.002266 -0.056247 -0.039576 -0.012001 0.051577 12.924716 8.177998 3.006086 3.417424 7.518283 2.275968 23.077867 0.000002 50 C 7.950453 8.203500 24.223607 -0.120996 36.158522 0.44529528E+03 0.10585821E+05 9.678004 7.165466 -0.157564 1.917099 0.999458 30.067056 88.384734 0.595878 0.432386 -1.048856 0.005022 0.007685 0.016278 0.018689 -0.043159 0.011351 0.025483 0.016449 -0.013254 -0.055902 0.008472 0.047430 11.550825 11.124190 6.654954 -1.599173 12.220095 -2.948045 11.308190 0.000005 51 C 8.946422 9.170272 24.213951 -0.013487 40.491414 0.43200100E+03 0.10064153E+05 10.187801 6.875538 0.010056 2.009731 0.999262 27.063770 75.568270 0.640699 0.410355 -1.076185 -0.009307 -0.024620 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0.470968 2.175996 0.999828 25.394260 69.533222 0.679459 0.414379 -1.068746 0.029376 0.022330 0.035257 0.051036 -0.037223 0.005499 0.002386 -0.033814 0.029509 -0.046423 0.010422 0.036001 8.254946 8.643088 3.476461 -0.913035 6.583133 -0.718663 9.538617 0.000001 55 C 9.290307 8.873968 9.950556 0.028056 29.922212 0.35170956E+03 0.78824853E+04 8.567533 6.388120 -0.045326 2.006413 0.998701 26.647809 76.069331 0.628107 0.435104 -1.047170 0.006454 0.022725 -0.048024 0.053520 -0.067839 0.014525 0.007940 -0.076334 -0.098260 -0.069013 -0.025204 0.094217 10.141167 10.872578 4.610973 -2.677370 7.723579 -1.996018 11.827344 0.000002 56 C 8.201338 8.073732 10.282411 0.135912 35.675434 0.36104773E+03 0.80783634E+04 9.538324 6.411320 -0.008092 2.026989 0.999311 25.252238 70.119978 0.641188 0.426935 -1.060816 -0.018453 -0.016961 -0.030122 0.039186 -0.041896 0.002691 0.006572 -0.046064 -0.069338 -0.038379 -0.021210 0.059589 12.207480 10.552335 4.350017 -3.367839 7.929730 -2.449955 18.140376 0.000001 57 C 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0.12476262E+05 8.984544 7.080924 0.242151 2.135055 0.996965 27.342093 72.051600 0.711400 0.360213 -1.136158 0.000248 0.003182 0.005274 0.006165 0.022603 -0.039614 0.035597 -0.034378 0.061048 -0.068869 0.014533 0.054336 10.580736 8.967893 -3.846204 -3.429214 10.720064 4.991056 12.054251 -0.000001 156 O 6.458121 3.251770 2.851256 -0.570626 28.834548 0.46361858E+03 0.10735397E+05 7.311649 6.565355 0.639420 2.238033 0.998994 27.695541 71.348527 0.758686 0.348648 -1.147848 0.012277 0.031326 0.011734 0.035633 0.050296 -0.015205 0.029127 0.023890 0.066747 -0.073715 0.029944 0.043771 7.690833 5.950740 -0.728768 0.919245 6.698249 1.495310 10.423510 0.000000 157 O 5.763862 5.043650 3.864607 -0.557590 35.964327 0.52625035E+03 0.12609643E+05 8.721594 7.109554 0.223482 2.121647 0.996960 27.675878 73.127469 0.709696 0.360183 -1.135678 0.027781 -0.021925 -0.027749 0.044972 -0.033400 -0.008749 -0.044934 0.008016 -0.090204 -0.066918 0.010075 0.056843 10.034040 9.736824 -4.299973 2.809936 11.258596 -2.194949 9.106698 -0.000002 158 O 1.024627 10.411719 18.038051 -0.544664 37.759361 0.52197726E+03 0.12476258E+05 8.984543 7.080923 0.242151 2.135055 0.996965 27.342091 72.051590 0.711400 0.360213 -1.136158 -0.000248 -0.003182 0.005274 0.006165 0.022603 0.039614 -0.035597 -0.034378 0.061048 -0.068869 0.014533 0.054336 10.580734 8.967891 -3.846203 3.429213 10.720062 -4.991055 12.054248 -0.000001 159 O 4.355879 7.562230 15.556256 -0.570626 28.834550 0.46361862E+03 0.10735399E+05 7.311650 6.565355 0.639419 2.238033 0.998994 27.695542 71.348531 0.758686 0.348648 -1.147848 -0.012277 -0.031326 0.011734 0.035633 0.050296 0.015205 -0.029127 0.023890 0.066748 -0.073715 0.029944 0.043771 7.690833 5.950740 -0.728768 -0.919245 6.698249 -1.495310 10.423510 0.000001 160 O 5.050138 5.770350 16.569607 -0.557590 35.964327 0.52625036E+03 0.12609643E+05 8.721594 7.109554 0.223482 2.121647 0.996960 27.675878 73.127469 0.709696 0.360183 -1.135678 -0.027781 0.021925 -0.027749 0.044972 -0.033400 0.008749 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21.545393 -0.557590 35.964339 0.52625051E+03 0.12609647E+05 8.721595 7.109554 0.223484 2.121647 0.996960 27.675886 73.127484 0.709696 0.360183 -1.135678 -0.021925 0.027781 0.027749 0.044972 -0.033400 0.044934 0.008749 -0.008016 -0.090205 -0.066918 0.010075 0.056843 10.034042 11.258594 -4.299972 2.194948 9.736828 -2.809940 9.106704 -0.000002 167 O 6.431627 5.809281 1.019449 -0.544663 37.759360 0.52197733E+03 0.12476261E+05 8.984543 7.080924 0.242148 2.135054 0.996965 27.342090 72.051598 0.711400 0.360213 -1.136157 -0.000249 0.003182 -0.005274 0.006164 -0.022603 -0.039614 -0.035597 -0.034378 0.061049 -0.068869 0.014533 0.054337 10.580731 8.967884 3.846196 -3.429210 10.720054 -4.991052 12.054255 -0.000001 168 O 9.762879 8.658770 3.501244 -0.570626 28.834504 0.46361770E+03 0.10735371E+05 7.311640 6.565347 0.639426 2.238036 0.998994 27.695526 71.348455 0.758687 0.348648 -1.147848 -0.012277 0.031326 -0.011734 0.035633 -0.050297 -0.015205 -0.029127 0.023890 0.066749 -0.073716 0.029944 0.043772 7.690823 5.950734 0.728766 0.919245 6.698238 -1.495308 10.423497 0.000000 169 O 10.457138 10.450650 2.487893 -0.557591 35.964345 0.52625061E+03 0.12609650E+05 8.721597 7.109555 0.223483 2.121647 0.996960 27.675888 73.127493 0.709696 0.360183 -1.135678 -0.027781 -0.021925 0.027749 0.044972 0.033400 -0.008749 0.044934 0.008016 -0.090205 -0.066918 0.010075 0.056843 10.034043 9.736829 4.299972 2.809940 11.258595 2.194948 9.106706 -0.000002 170 O 4.382373 5.004719 13.724449 -0.544663 37.759355 0.52197727E+03 0.12476259E+05 8.984542 7.080924 0.242148 2.135054 0.996965 27.342088 72.051592 0.711400 0.360213 -1.136157 0.000249 -0.003182 -0.005274 0.006164 -0.022603 0.039614 0.035597 -0.034378 0.061049 -0.068869 0.014533 0.054337 10.580730 8.967883 3.846195 3.429210 10.720053 4.991052 12.054254 -0.000001 171 O 1.051121 2.155230 16.206244 -0.570626 28.834517 0.46361796E+03 0.10735379E+05 7.311643 6.565350 0.639425 2.238035 0.998994 27.695528 71.348471 0.758686 0.348648 -1.147848 0.012277 -0.031325 -0.011734 0.035633 -0.050297 0.015205 0.029127 0.023891 0.066749 -0.073716 0.029944 0.043772 7.690826 5.950736 0.728767 -0.919246 6.698241 1.495308 10.423502 0.000001 172 O 0.356862 0.363350 15.192893 -0.557590 35.964341 0.52625055E+03 0.12609648E+05 8.721596 7.109554 0.223483 2.121647 0.996960 27.675887 73.127488 0.709696 0.360183 -1.135678 0.027781 0.021925 0.027749 0.044972 0.033400 0.008749 -0.044934 0.008016 -0.090205 -0.066918 0.010075 0.056843 10.034042 9.736828 4.299972 -2.809940 11.258594 -2.194948 9.106704 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000090 The total net atomic charge of the unit cell is 0.000007 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= 113608 The rms potential error without charges in kcal/mol is= 5.91157 The rms potential error with partial charges in kcal/mol is= 0.57829 The RRMSE value at monopole order= 0.09782 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56570 The RRMSE value at monopole order with cloud penetration is= 0.09569 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43054 The RRMSE value at dipole order= 0.07283 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41554 The RRMSE value at dipole order with cloud penetration= 0.07029 ****************************************************** 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.