108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.825000 0.000000 0.000000 }, { 0.000000 11.295800 0.000000 }, { 0.000000 -0.384197 14.727890 }] Zn 9.101192 8.499753 1.939810 0.953781 Zn 1.130268 8.260019 4.535012 0.930459 Zn 4.188692 8.251848 5.424135 0.953781 Zn 6.042768 8.491583 2.828933 0.930459 Zn 0.723808 2.411850 12.788080 0.953781 Zn 8.694732 2.651584 10.192878 0.930459 Zn 5.636308 2.659755 9.303755 0.953781 Zn 3.782232 2.420020 11.898957 0.930459 Zn 0.000000 5.647900 0.000000 0.954025 Zn 4.912500 -0.192099 7.363945 0.954025 Zn 0.000000 0.000000 0.000000 0.963808 Zn 4.912500 5.455802 7.363945 0.963808 H 7.493527 9.522096 5.422809 0.032365 H 0.489285 5.300669 3.827779 0.033218 H 6.072833 6.316935 0.680429 0.036995 H 2.037705 10.974119 3.281374 0.032391 H 1.607370 7.502775 13.679264 0.036092 H 6.941363 -0.029838 0.321068 0.033334 H 2.581027 7.229506 1.941136 0.032365 H 5.401785 0.155132 3.536166 0.033218 H 1.160333 10.434667 6.683516 0.036995 H 6.950205 5.777483 4.082571 0.032391 H 6.519870 8.864629 8.412571 0.036092 H 2.028863 5.485639 7.042877 0.033335 H 2.331473 1.389507 9.305081 0.032365 H 9.335715 5.610934 10.900111 0.033218 H 3.752168 4.594668 14.047461 0.036995 H 7.787295 -0.062516 11.446516 0.032391 H 8.217630 3.408828 1.048626 0.036092 H 2.883637 -0.354359 14.406822 0.033335 H 7.243973 3.682097 12.786754 0.032365 H 4.423215 10.756471 11.191724 0.033218 H 8.664668 0.476936 8.044374 0.036995 H 2.874795 5.134120 10.645319 0.032391 H 3.305130 2.046974 6.315319 0.036092 H 7.796138 5.425964 7.685013 0.033335 C 8.199945 9.208886 4.871986 0.532904 C 0.231870 5.782953 3.050146 0.530451 C 7.002277 6.494271 0.767323 0.525573 C 1.394168 10.686897 2.643656 0.529341 C 1.038503 8.005216 14.250706 0.538907 C 7.121160 10.530345 0.893983 0.540315 C 3.287445 7.542715 2.491959 0.532904 C 5.144370 10.968648 4.313799 0.530450 C 2.089778 10.257330 6.596622 0.525573 C 6.306668 6.064704 4.720289 0.529341 C 5.951002 8.362188 7.841129 0.538907 C 2.208660 6.221256 6.469962 0.540315 C 1.625055 1.702717 9.855904 0.532904 C 9.593130 5.128650 11.677744 0.530451 C 2.822723 4.417332 13.960567 0.525573 C 8.430833 0.224706 12.084234 0.529341 C 8.786498 2.906387 0.477184 0.538907 C 2.703840 0.381258 13.833907 0.540315 C 6.537555 3.368888 12.235931 0.532904 C 4.680630 -0.057045 10.414091 0.530451 C 7.735222 0.654273 8.131268 0.525573 C 3.518333 4.846899 10.007601 0.529341 C 3.873997 2.549415 6.886761 0.538907 C 7.616340 4.690347 8.257928 0.540315 O 7.930740 9.023940 3.643533 -0.545645 O 9.299363 9.017103 5.421189 -0.497305 O 0.125760 7.033746 3.171062 -0.541601 O 0.035370 5.118352 2.026558 -0.506793 O 7.352047 7.355681 1.650996 -0.543800 O 7.769610 5.872668 0.013697 -0.491270 O 0.857723 9.540322 2.844839 -0.551046 O 1.164263 0.156383 1.712854 -0.484349 O 0.287873 7.728703 0.346253 -0.555464 O 1.074855 9.224168 14.150262 -0.493125 O 8.336513 10.137788 0.955693 -0.541628 O 6.156345 10.056600 1.500183 -0.493018 O 3.018240 7.727662 3.720412 -0.545645 O 4.386863 7.734499 1.942756 -0.497305 O 5.038260 9.717856 4.192883 -0.541601 O 4.947870 0.337450 5.337387 -0.506793 O 2.439547 9.395921 5.712949 -0.543800 O 2.857110 10.878934 7.350248 -0.491270 O 5.770223 7.211280 4.519106 -0.551046 O 6.076763 5.299418 5.651091 -0.484349 O 5.200373 9.022898 7.017692 -0.555464 O 5.987355 7.143236 7.941573 -0.493125 O 3.424012 6.613814 6.408252 -0.541628 O 1.243845 6.695002 5.863762 -0.493018 O 1.894260 1.887663 11.084357 -0.545645 O 0.525637 1.894500 9.306701 -0.497305 O 9.699240 3.877857 11.556828 -0.541601 O -0.035370 5.793251 12.701332 -0.506793 O 2.472952 3.555922 13.076894 -0.543800 O 2.055390 5.423132 -0.013697 -0.491270 O 8.967277 1.371281 11.883051 -0.551046 O 8.660738 10.755220 13.015036 -0.484349 O 9.537127 3.182900 14.381637 -0.555464 O 8.750145 1.687435 0.577628 -0.493125 O 1.488487 0.773815 13.772197 -0.541628 O 3.668655 0.855003 13.227707 -0.493018 O 6.806760 3.183941 11.007478 -0.545645 O 5.438137 3.177104 12.785134 -0.497305 O 4.786740 1.193747 10.535007 -0.541601 O 4.877130 10.574153 9.390503 -0.506793 O 7.385453 1.515682 9.014941 -0.543800 O 6.967890 0.032669 7.377642 -0.491270 O 4.054778 3.700323 10.208784 -0.551046 O 3.748238 5.612185 9.076799 -0.484349 O 4.624628 1.888705 7.710198 -0.555464 O 3.837645 3.768367 6.786317 -0.493125 O 6.400987 4.297789 8.319638 -0.541628 O 8.581155 4.216601 8.864128 -0.493018 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 9.101192 8.499753 1.939810 0.953781 72.125737 0.14776773E+04 0.44773633E+05 15.731937 13.882266 0.172016 1.925634 0.997563 45.425508 125.038371 0.413324 0.489072 -1.076979 -0.005404 -0.001485 0.010194 0.011633 0.000200 0.003812 -0.000409 0.020455 0.015156 -0.012767 0.002355 0.010412 17.394756 18.718025 -0.727023 -0.337663 16.210789 -0.341637 17.255455 0.000000 2 Zn 1.130268 8.260019 4.535012 0.930459 88.128969 0.17277692E+04 0.54077926E+05 17.170054 14.451320 0.236272 1.943836 0.997112 45.512538 124.593866 0.431729 0.453274 -1.104957 -0.001559 -0.006016 0.002280 0.006620 0.020088 -0.004913 -0.001127 0.031103 0.047051 -0.033273 0.011644 0.021629 19.952954 24.129799 -0.615758 5.069736 15.449285 0.067112 20.279778 0.000002 3 Zn 4.188692 8.251848 5.424135 0.953781 72.125745 0.14776773E+04 0.44773634E+05 15.731938 13.882265 0.172016 1.925634 0.997563 45.425508 125.038369 0.413324 0.489072 -1.076979 -0.005404 0.001485 -0.010194 0.011633 -0.000200 -0.003812 -0.000410 0.020455 0.015156 -0.012767 0.002355 0.010412 17.394758 18.718027 0.727025 0.337662 16.210788 -0.341639 17.255457 0.000000 4 Zn 6.042768 8.491583 2.828933 0.930459 88.128964 0.17277692E+04 0.54077927E+05 17.170054 14.451320 0.236272 1.943836 0.997112 45.512538 124.593867 0.431729 0.453274 -1.104957 -0.001559 0.006016 -0.002280 0.006620 -0.020088 0.004913 -0.001127 0.031104 0.047051 -0.033273 0.011644 0.021629 19.952953 24.129799 0.615758 -5.069734 15.449284 0.067112 20.279775 0.000002 5 Zn 0.723808 2.411850 12.788080 0.953781 72.125747 0.14776774E+04 0.44773637E+05 15.731938 13.882266 0.172016 1.925634 0.997563 45.425508 125.038368 0.413324 0.489071 -1.076979 0.005404 0.001485 -0.010194 0.011633 0.000200 0.003812 -0.000409 0.020455 0.015156 -0.012767 0.002355 0.010412 17.394758 18.718027 -0.727019 -0.337662 16.210792 -0.341635 17.255455 0.000000 6 Zn 8.694732 2.651584 10.192878 0.930459 88.128975 0.17277692E+04 0.54077925E+05 17.170054 14.451320 0.236272 1.943836 0.997112 45.512537 124.593862 0.431729 0.453274 -1.104957 0.001559 0.006016 -0.002280 0.006620 0.020088 -0.004913 -0.001127 0.031103 0.047051 -0.033273 0.011644 0.021629 19.952955 24.129801 -0.615758 5.069737 15.449286 0.067112 20.279778 0.000002 7 Zn 5.636308 2.659755 9.303755 0.953781 72.125753 0.14776774E+04 0.44773636E+05 15.731939 13.882266 0.172016 1.925634 0.997563 45.425509 125.038372 0.413324 0.489072 -1.076979 0.005404 -0.001485 0.010194 0.011633 -0.000200 -0.003812 -0.000409 0.020455 0.015156 -0.012767 0.002355 0.010412 17.394759 18.718024 0.727022 0.337661 16.210794 -0.341637 17.255460 0.000000 8 Zn 3.782232 2.420020 11.898957 0.930459 88.128958 0.17277693E+04 0.54077930E+05 17.170053 14.451321 0.236272 1.943836 0.997112 45.512538 124.593865 0.431729 0.453274 -1.104957 0.001559 -0.006016 0.002280 0.006620 -0.020088 0.004913 -0.001127 0.031103 0.047051 -0.033273 0.011644 0.021629 19.952952 24.129801 0.615762 -5.069736 15.449282 0.067109 20.279773 0.000002 9 Zn 0.000000 5.647900 0.000000 0.954025 81.618248 0.16529443E+04 0.51231650E+05 16.653265 14.395160 0.204587 1.940959 0.996678 45.029688 123.180729 0.420359 0.470117 -1.093531 0.000000 0.000000 -0.000000 0.000000 0.011985 0.032561 -0.023288 -0.017385 -0.042538 -0.050930 0.020255 0.030675 18.853334 16.469682 -0.569958 -0.951561 22.280244 4.624683 17.810077 0.000002 10 Zn 4.912500 -0.192099 7.363945 0.954025 81.618217 0.16529444E+04 0.51231653E+05 16.653261 14.395160 0.204587 1.940959 0.996678 45.029688 123.180726 0.420359 0.470117 -1.093531 -0.000000 0.000000 -0.000000 0.000000 -0.011985 -0.032561 -0.023288 -0.017385 -0.042538 -0.050930 0.020254 0.030675 18.853327 16.469680 0.569963 0.951563 22.280230 4.624677 17.810069 0.000002 11 Zn 0.000000 0.000000 0.000000 0.963808 90.290221 0.17872830E+04 0.56269105E+05 17.139150 14.473640 0.214245 1.945422 0.997002 44.715615 121.727910 0.442625 0.439535 -1.116404 -0.000000 -0.000000 0.000000 0.000000 0.015904 -0.018406 0.042011 0.034554 -0.018633 -0.059683 0.026306 0.033378 19.730721 17.246111 0.362781 -0.809747 23.142400 -6.056450 18.803652 0.000002 12 Zn 4.912500 5.455802 7.363945 0.963808 90.290204 0.17872831E+04 0.56269110E+05 17.139149 14.473642 0.214245 1.945422 0.997002 44.715617 121.727918 0.442625 0.439535 -1.116404 -0.000000 -0.000000 0.000000 0.000000 -0.015904 0.018406 0.042011 0.034554 -0.018633 -0.059683 0.026306 0.033377 19.730718 17.246106 -0.362775 0.809742 23.142401 -6.056443 18.803646 0.000002 13 H 7.493527 9.522096 5.422809 0.032365 1.256931 0.89073230E+01 0.90497214E+02 1.961965 1.765870 -1.261763 2.254905 0.993940 4.097100 11.955779 0.459215 1.312809 -0.699192 -0.046272 0.020764 0.037125 0.062853 -0.004879 -0.005222 -0.004481 0.005543 -0.000199 -0.009983 0.002969 0.007015 2.082402 2.492420 -0.372728 -0.665666 1.649953 0.333998 2.104833 0.000001 14 H 0.489285 5.300669 3.827779 0.033218 1.353705 0.10058902E+02 0.10210819E+03 1.847531 1.721693 -0.858729 2.438723 0.999114 3.531472 9.300647 0.546015 1.105075 -0.753144 0.018014 -0.037096 0.048571 0.063716 -0.004646 0.001507 -0.008929 -0.011991 -0.010089 -0.008618 -0.005299 0.013917 1.885278 1.540117 -0.111614 0.313272 1.747632 -0.406687 2.368087 0.000000 15 H 6.072833 6.316935 0.680429 0.036995 1.317236 0.95407231E+01 0.96363418E+02 1.865039 1.712269 -0.935229 2.404350 0.998470 3.641275 9.825632 0.526237 1.152375 -0.739204 -0.060767 -0.013519 -0.011648 0.063333 0.008936 0.004852 -0.000283 0.003154 -0.002165 -0.010001 -0.000597 0.010598 1.927510 2.741875 0.162059 0.069809 1.513748 0.152938 1.526907 0.000001 16 H 2.037705 10.974119 3.281374 0.032391 1.313096 0.95894577E+01 0.97187128E+02 1.885226 1.736045 -0.747308 2.493306 0.999390 3.623594 9.863436 0.512781 1.178580 -0.733487 0.043917 0.023829 0.038204 0.062897 0.005274 0.005286 0.004305 0.001458 -0.011163 -0.007007 -0.003452 0.010459 1.950132 2.098908 0.218152 0.685171 1.574228 0.153085 2.177259 0.000001 17 H 1.607370 7.502775 13.679264 0.036092 1.453740 0.10877756E+02 0.11324523E+03 1.980250 1.822377 -1.015883 2.370283 0.997454 3.686765 10.017691 0.513875 1.144902 -0.742267 0.041247 -0.026866 -0.044696 0.066489 -0.002404 -0.015857 0.001385 0.010966 0.008861 -0.012472 -0.007146 0.019618 2.045258 1.913834 -0.396021 -0.392628 2.252015 0.483116 1.969925 0.000000 18 H 6.941363 -0.029838 0.321068 0.033334 1.418524 0.10342430E+02 0.10699954E+03 1.985458 1.801725 -1.142728 2.311963 0.996131 3.810647 10.538255 0.502992 1.177025 -0.732484 -0.019784 0.050038 -0.038332 0.066065 -0.009944 0.003967 -0.009725 -0.002488 -0.008206 -0.011405 -0.005197 0.016602 2.080156 1.700538 -0.068802 0.057075 2.406709 -0.783741 2.133221 0.000001 19 H 2.581027 7.229506 1.941136 0.032365 1.256930 0.89073194E+01 0.90497171E+02 1.961965 1.765870 -1.261763 2.254905 0.993940 4.097100 11.955780 0.459215 1.312809 -0.699192 -0.046272 -0.020764 -0.037125 0.062853 0.004879 0.005222 -0.004481 0.005543 -0.000199 -0.009983 0.002969 0.007015 2.082402 2.492420 0.372728 0.665666 1.649953 0.333997 2.104833 0.000001 20 H 5.401785 0.155132 3.536166 0.033218 1.353704 0.10058895E+02 0.10210810E+03 1.847530 1.721692 -0.858728 2.438723 0.999114 3.531471 9.300643 0.546015 1.105075 -0.753144 0.018014 0.037096 -0.048571 0.063716 0.004646 -0.001507 -0.008929 -0.011991 -0.010089 -0.008618 -0.005299 0.013917 1.885278 1.540116 0.111614 -0.313272 1.747631 -0.406687 2.368085 0.000000 21 H 1.160333 10.434667 6.683516 0.036995 1.317237 0.95407344E+01 0.96363560E+02 1.865040 1.712270 -0.935229 2.404350 0.998470 3.641275 9.825633 0.526237 1.152375 -0.739204 -0.060767 0.013519 0.011648 0.063333 -0.008936 -0.004852 -0.000283 0.003154 -0.002165 -0.010001 -0.000597 0.010598 1.927511 2.741876 -0.162059 -0.069809 1.513749 0.152939 1.526908 0.000001 22 H 6.950205 5.777483 4.082571 0.032391 1.313096 0.95894561E+01 0.97187111E+02 1.885226 1.736045 -0.747308 2.493306 0.999390 3.623594 9.863437 0.512781 1.178581 -0.733487 0.043917 -0.023829 -0.038204 0.062897 -0.005274 -0.005286 0.004305 0.001458 -0.011163 -0.007007 -0.003452 0.010459 1.950132 2.098908 -0.218151 -0.685171 1.574227 0.153084 2.177260 0.000001 23 H 6.519870 8.864629 8.412571 0.036092 1.453741 0.10877766E+02 0.11324536E+03 1.980250 1.822377 -1.015884 2.370283 0.997454 3.686766 10.017693 0.513875 1.144901 -0.742268 0.041247 0.026866 0.044696 0.066489 0.002404 0.015857 0.001385 0.010966 0.008861 -0.012472 -0.007146 0.019618 2.045258 1.913835 0.396021 0.392628 2.252015 0.483116 1.969925 0.000000 24 H 2.028863 5.485639 7.042877 0.033335 1.418525 0.10342435E+02 0.10699960E+03 1.985458 1.801725 -1.142728 2.311963 0.996131 3.810648 10.538258 0.502992 1.177025 -0.732484 -0.019784 -0.050038 0.038332 0.066065 0.009944 -0.003967 -0.009725 -0.002488 -0.008206 -0.011405 -0.005197 0.016602 2.080156 1.700538 0.068802 -0.057076 2.406710 -0.783742 2.133221 0.000001 25 H 2.331473 1.389507 9.305081 0.032365 1.256931 0.89073221E+01 0.90497205E+02 1.961965 1.765870 -1.261763 2.254905 0.993940 4.097100 11.955780 0.459215 1.312809 -0.699192 0.046272 -0.020764 -0.037125 0.062853 -0.004879 -0.005222 -0.004481 0.005543 -0.000199 -0.009983 0.002969 0.007015 2.082402 2.492420 -0.372729 -0.665666 1.649953 0.333998 2.104833 0.000001 26 H 9.335715 5.610934 10.900111 0.033218 1.353704 0.10058900E+02 0.10210816E+03 1.847530 1.721692 -0.858728 2.438723 0.999114 3.531472 9.300646 0.546015 1.105075 -0.753144 -0.018014 0.037096 -0.048571 0.063716 -0.004646 0.001507 -0.008929 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0.46373769E+03 0.10727410E+05 8.462829 6.629065 0.451484 2.215983 0.998090 26.178709 67.172968 0.745110 0.355356 -1.143610 0.022729 -0.046974 0.011528 0.053442 -0.007052 -0.080721 -0.001582 -0.052871 -0.092949 -0.102541 0.041228 0.061313 9.788610 5.682146 0.103876 0.349502 18.068033 -1.351508 5.615650 0.000000 107 O 6.400987 4.297789 8.319638 -0.541628 39.654178 0.61774204E+03 0.15391541E+05 9.282303 7.741105 -0.222001 1.980935 0.995387 27.972496 75.120467 0.675773 0.363773 -1.134012 0.059671 0.009194 0.001150 0.060386 0.015475 -0.012546 0.050244 0.054821 -0.017671 -0.070219 0.034264 0.035955 10.283724 13.945611 1.272705 0.990017 9.486737 -2.687391 7.418825 -0.000000 108 O 8.581155 4.216601 8.864128 -0.493018 32.466305 0.44493561E+03 0.10172572E+05 7.987416 6.444678 0.543805 2.244336 0.998872 26.004558 66.040081 0.765307 0.350055 -1.149489 -0.048252 -0.002352 -0.015698 0.050796 -0.066233 0.044324 0.037505 -0.012331 0.096315 -0.106811 0.049872 0.056939 9.028341 10.687778 -2.726326 4.034181 7.381621 -3.166803 9.015626 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000102 The total net atomic charge of the unit cell is -0.000004 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= 30040 The rms potential error without charges in kcal/mol is= 3.13481 The rms potential error with partial charges in kcal/mol is= 0.77183 The RRMSE value at monopole order= 0.24621 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75804 The RRMSE value at monopole order with cloud penetration is= 0.24181 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67900 The RRMSE value at dipole order= 0.21660 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66168 The RRMSE value at dipole order with cloud penetration= 0.21107 ****************************************************** 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.