86 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.246000 0.000000 0.000000 }, { -1.982976 9.500254 0.000000 }, { 0.000000 0.000000 19.408000 }] Zn 2.039324 1.499615 9.361449 0.926157 Zn 5.155020 0.510259 8.267808 1.047194 Zn 4.223700 8.000639 19.065449 0.926157 Zn 1.108004 8.989995 17.971808 1.047194 H -0.065931 1.900051 11.685557 0.064137 H 7.216329 3.048632 11.210061 0.090581 H 0.265503 4.262764 12.432765 0.161636 H 1.141709 4.296015 11.132429 0.167907 H 1.479258 3.283288 12.279442 0.154527 H 1.225697 2.360813 9.523506 0.243884 H 6.328955 7.600203 1.981557 0.064138 H -0.953305 6.451622 1.506061 0.090581 H 5.997521 5.237490 2.728765 0.161636 H 5.121315 5.204239 1.428429 0.167907 H 4.783766 6.216966 2.575442 0.154527 H 5.037327 7.139441 19.227506 0.243884 C -0.111398 2.734173 11.192594 0.158706 C 0.769884 3.730750 11.813650 -0.516416 C 3.905364 0.256507 11.121172 0.682122 C 2.414184 9.348250 12.494482 -0.211453 C 2.317715 8.052415 12.951152 0.160894 C 2.777697 7.685705 14.202580 0.161536 C 3.348197 8.618630 15.055950 -0.242957 C 5.424083 0.407561 14.600056 0.154828 C 4.970270 0.772371 13.346493 0.158631 C 3.853208 8.237670 16.428678 0.646446 C 4.348629 3.379240 9.102158 0.676954 C 4.830618 4.827079 9.135540 -0.214252 C 4.724316 5.608950 10.280612 0.164860 C 5.100837 6.941836 10.268385 0.164902 C 5.581229 7.547952 9.129135 -0.251756 C 5.673805 6.776531 7.990662 0.154602 C 5.312983 5.447446 7.998231 0.172215 C 6.021289 9.010991 9.128941 0.668112 C 6.374422 6.766081 1.488594 0.158705 C 5.493140 5.769504 2.109650 -0.516415 C 2.357660 9.243747 1.417172 0.682122 C 3.848840 0.152004 2.790482 -0.211453 C 3.945309 1.447839 3.247152 0.160895 C 3.485327 1.814549 4.498580 0.161536 C 2.914827 0.881624 5.351950 -0.242957 C 0.838941 9.092693 4.896056 0.154828 C 1.292754 8.727883 3.642493 0.158631 C 2.409816 1.262584 6.724678 0.646446 C 1.914395 6.121014 18.806158 0.676954 C 1.432406 4.673175 18.839540 -0.214252 C 1.538708 3.891304 0.576612 0.164861 C 1.162187 2.558418 0.564385 0.164902 C 0.681795 1.952302 18.833135 -0.251756 C 0.589219 2.723723 17.694662 0.154602 C 0.950041 4.052808 17.702231 0.172215 C 0.241735 0.489263 18.832941 0.668112 O 2.581087 9.338750 10.152325 -0.579050 O 2.878880 0.947175 11.104093 -0.514926 O 4.866688 7.569802 16.538915 -0.451098 O 3.182757 8.680382 17.432266 -0.603342 O 3.126099 3.247187 9.305166 -0.538730 O 5.210199 2.514717 8.863634 -0.543575 O 7.150670 0.392360 8.934473 -0.520105 O -1.015592 9.191496 9.341653 -0.497532 O 0.319163 2.524217 9.814043 -0.445593 O 3.681937 0.161504 0.448325 -0.579050 O 3.384144 8.553079 1.400093 -0.514925 O 1.396336 1.930452 6.834915 -0.451098 O 3.080267 0.819872 7.728266 -0.603342 O 3.136925 6.253067 19.009166 -0.538730 O 1.052825 6.985537 18.567634 -0.543575 O -0.887646 9.107894 18.638473 -0.520105 O 7.278616 0.308758 19.045653 -0.497532 O 5.943861 6.976037 0.110043 -0.445593 F 1.761598 7.113790 12.164158 -0.101730 F 2.625573 6.415522 14.601221 -0.099103 F 6.020146 1.340486 15.362596 -0.106174 F 5.099994 2.051105 12.949212 -0.106411 F 4.263915 5.076936 11.420444 -0.100977 F 5.001131 7.648654 11.414039 -0.111383 F 6.105930 7.329446 6.847531 -0.113003 F 5.438283 4.744427 6.856846 -0.111266 F 4.501426 2.386464 2.460158 -0.101730 F 3.637451 3.084732 4.897221 -0.099104 F 0.242878 8.159768 5.658596 -0.106174 F 1.163030 7.449149 3.245212 -0.106411 F 1.999109 4.423318 1.716444 -0.100977 F 1.261893 1.851600 1.710039 -0.111383 F 0.157094 2.170808 16.551531 -0.113003 F 0.824741 4.755827 16.560846 -0.111266 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 2.039324 1.499615 9.361449 0.926157 87.613331 0.16967104E+04 0.52980071E+05 16.657129 13.858337 0.120361 1.913366 0.996791 45.785160 126.079971 0.462121 0.424469 -1.120815 0.021687 -0.047721 -0.010559 0.053471 -0.027558 0.003662 0.006253 -0.086490 0.069690 -0.063216 0.022142 0.041074 19.905007 24.790566 2.836825 -1.910111 17.051926 0.910608 17.872530 0.000000 2 Zn 5.155020 0.510259 8.267808 1.047194 76.418649 0.15055084E+04 0.45455285E+05 15.180810 13.055510 0.410902 2.016371 0.999535 42.724244 114.286287 0.477825 0.424557 -1.124952 0.029574 -0.019674 -0.039034 0.052776 0.092091 -0.029999 0.006437 -0.125661 0.145027 -0.140285 0.051100 0.089185 17.300554 22.951843 -4.557354 3.722756 14.132930 -1.218304 14.816890 0.000001 3 Zn 4.223700 8.000639 19.065449 0.926157 87.613329 0.16967104E+04 0.52980069E+05 16.657129 13.858336 0.120361 1.913366 0.996791 45.785159 126.079968 0.462121 0.424469 -1.120815 -0.021687 0.047721 -0.010559 0.053471 -0.027558 -0.003662 -0.006253 -0.086490 0.069690 -0.063216 0.022142 0.041074 19.905007 24.790565 2.836824 1.910112 17.051925 -0.910608 17.872530 0.000000 4 Zn 1.108004 8.989995 17.971808 1.047194 76.418675 0.15055091E+04 0.45455309E+05 15.180814 13.055513 0.410901 2.016371 0.999535 42.724250 114.286312 0.477825 0.424557 -1.124952 -0.029574 0.019673 -0.039034 0.052776 0.092091 0.029999 -0.006437 -0.125661 0.145027 -0.140285 0.051100 0.089185 17.300559 22.951850 -4.557355 -3.722758 14.132933 1.218304 14.816893 0.000001 5 H -0.065931 1.900051 11.685557 0.064137 1.207885 0.96305623E+01 0.97449146E+02 1.774036 1.733904 -0.597884 2.563048 0.999905 3.495736 9.425793 0.517071 1.170657 -0.736677 0.010012 -0.031663 0.024193 0.041086 -0.002692 0.001337 -0.001766 -0.022341 0.022979 -0.015375 0.005778 0.009596 1.778896 1.534205 0.054884 -0.043248 2.172424 -0.326787 1.630057 0.000001 6 H 7.216329 3.048632 11.210061 0.090581 1.062738 0.76822430E+01 0.74394896E+02 1.707680 1.605928 -0.670660 2.551587 0.999548 3.441661 9.459715 0.502407 1.258912 -0.714359 -0.034514 0.022750 0.005268 0.041671 -0.008267 -0.000606 0.004472 0.010596 0.014743 -0.013027 0.003752 0.009274 1.764094 2.458919 -0.283919 -0.003223 1.481357 0.007450 1.352006 0.000001 7 H 0.265503 4.262764 12.432765 0.161636 1.016130 0.73018955E+01 0.68945498E+02 1.590965 1.517889 -0.730117 2.543700 0.999985 3.020309 7.866758 0.548226 1.183248 -0.734713 -0.011624 0.004192 0.005640 0.013583 -0.001589 -0.002434 0.002938 0.005514 -0.008272 -0.005191 -0.000595 0.005786 1.614694 1.539614 -0.229290 -0.288537 1.632073 0.377010 1.672394 0.000002 8 H 1.141709 4.296015 11.132429 0.167907 1.096792 0.84906785E+01 0.84662471E+02 1.777685 1.718539 -1.107075 2.374350 0.997641 3.396622 9.604639 0.470923 1.304391 -0.705072 0.003325 0.005680 -0.015574 0.016908 0.002877 0.000727 -0.007848 -0.000508 0.005184 -0.008362 -0.000321 0.008682 1.789046 1.649293 0.279706 -0.287484 1.888700 -0.303631 1.829144 0.000001 9 H 1.479258 3.283288 12.279442 0.154527 1.050612 0.80234689E+01 0.78519181E+02 1.700660 1.650393 -0.845651 2.487700 0.999548 3.281964 9.057330 0.491642 1.273045 -0.712630 0.007717 -0.011113 0.005078 0.014451 -0.000007 0.004780 -0.003148 -0.001634 -0.006212 -0.006594 0.001290 0.005304 1.704949 1.924413 -0.289645 0.307013 1.596154 -0.149084 1.594280 0.000001 10 H 1.225697 2.360813 9.523506 0.243884 0.701116 0.42566318E+01 0.36362861E+02 1.350786 1.232986 -1.230283 2.322577 0.997162 3.242348 8.999833 0.535344 1.339310 -0.687943 0.006467 0.009487 -0.012621 0.017062 0.002073 0.000474 -0.000542 0.003060 0.029101 -0.007455 -0.002276 0.009731 1.424621 1.820844 -0.180991 -0.310804 1.221029 0.119041 1.231989 0.000000 11 H 6.328955 7.600203 1.981557 0.064138 1.207883 0.96305408E+01 0.97448871E+02 1.774033 1.733902 -0.597884 2.563048 0.999905 3.495733 9.425781 0.517071 1.170657 -0.736678 -0.010012 0.031663 0.024193 0.041086 -0.002692 -0.001337 0.001766 -0.022341 0.022979 -0.015375 0.005778 0.009596 1.778893 1.534203 0.054884 0.043247 2.172420 0.326786 1.630055 0.000002 12 H -0.953305 6.451622 1.506061 0.090581 1.062736 0.76822284E+01 0.74394723E+02 1.707678 1.605927 -0.670660 2.551587 0.999548 3.441658 9.459706 0.502407 1.258913 -0.714359 0.034514 -0.022750 0.005268 0.041671 -0.008267 0.000606 -0.004472 0.010596 0.014743 -0.013027 0.003752 0.009274 1.764093 2.458917 -0.283918 0.003224 1.481356 -0.007450 1.352005 0.000001 13 H 5.997521 5.237490 2.728765 0.161636 1.016131 0.73018997E+01 0.68945542E+02 1.590965 1.517889 -0.730117 2.543700 0.999985 3.020310 7.866759 0.548227 1.183247 -0.734714 0.011624 -0.004192 0.005640 0.013583 -0.001589 0.002434 -0.002938 0.005514 -0.008272 -0.005191 -0.000595 0.005786 1.614693 1.539614 -0.229290 0.288537 1.632073 -0.377010 1.672394 0.000002 14 H 5.121315 5.204239 1.428429 0.167907 1.096793 0.84906856E+01 0.84662560E+02 1.777686 1.718540 -1.107076 2.374349 0.997641 3.396623 9.604643 0.470923 1.304391 -0.705072 -0.003325 -0.005680 -0.015574 0.016908 0.002877 -0.000727 0.007848 -0.000508 0.005184 -0.008362 -0.000321 0.008682 1.789047 1.649294 0.279706 0.287484 1.888701 0.303631 1.829145 0.000001 15 H 4.783766 6.216966 2.575442 0.154527 1.050612 0.80234691E+01 0.78519180E+02 1.700660 1.650393 -0.845651 2.487700 0.999548 3.281964 9.057329 0.491642 1.273044 -0.712630 -0.007717 0.011113 0.005078 0.014451 -0.000007 -0.004780 0.003148 -0.001634 -0.006212 -0.006594 0.001290 0.005304 1.704949 1.924412 -0.289645 -0.307013 1.596154 0.149084 1.594280 0.000001 16 H 5.037327 7.139441 19.227506 0.243884 0.701116 0.42566318E+01 0.36362861E+02 1.350786 1.232986 -1.230283 2.322577 0.997162 3.242348 8.999833 0.535344 1.339310 -0.687943 -0.006467 -0.009487 -0.012621 0.017062 0.002073 -0.000474 0.000542 0.003060 0.029101 -0.007455 -0.002276 0.009731 1.424621 1.820844 -0.180991 0.310804 1.221029 -0.119041 1.231989 -0.000000 17 C -0.111398 2.734173 11.192594 0.158706 19.738442 0.28781330E+03 0.61294258E+04 6.454872 5.700715 0.268192 2.137557 0.999566 24.337490 67.519090 0.679232 0.423427 -1.055291 0.077623 0.046366 -0.092807 0.129570 -0.002460 -0.004694 0.025270 -0.019660 0.274958 -0.055981 -0.040662 0.096642 6.821024 7.553736 0.571939 -0.406879 6.717950 0.982676 6.191386 -0.000002 18 C 0.769884 3.730750 11.813650 -0.516416 25.339949 0.41643705E+03 0.97067836E+04 7.282644 6.571556 0.263082 2.045808 0.997784 31.857429 91.844787 0.675712 0.388882 -1.080202 -0.048632 -0.052582 -0.033837 0.079214 0.018409 0.014962 0.001865 0.011140 -0.009999 -0.021477 -0.005375 0.026852 7.528242 7.412982 0.933851 0.216035 8.174990 1.315041 6.996754 0.000001 19 C 3.905364 0.256507 11.121172 0.682122 22.760718 0.23404801E+03 0.48077492E+04 7.700358 5.611624 -0.348500 1.964617 0.998581 21.865366 62.692593 0.590971 0.504549 -0.994402 -0.007112 -0.002758 -0.025498 0.026615 0.074372 0.008187 0.009899 -0.055064 -0.160156 -0.054898 -0.052121 0.107019 9.247211 9.137659 -3.128075 1.611469 6.416702 -1.840895 12.187271 0.000001 20 C 2.414184 9.348250 12.494482 -0.211453 46.447542 0.55579132E+03 0.13883848E+05 11.304585 7.924469 -0.413631 1.839811 0.998115 31.041715 91.766053 0.578693 0.423701 -1.060384 0.000557 0.001382 -0.019685 0.019741 -0.014293 -0.029919 0.009434 0.078654 -0.048012 -0.035817 -0.026420 0.062237 14.176850 8.193312 -0.294636 5.606738 12.834722 -3.918361 21.502515 0.000005 21 C 2.317715 8.052415 12.951152 0.160894 34.213446 0.41523833E+03 0.96557537E+04 9.295103 6.969645 -0.132288 1.952560 0.999492 27.136095 77.715337 0.600430 0.438687 -1.049893 -0.049712 -0.045072 -0.099613 0.120106 0.024799 0.014524 0.031254 -0.020578 -0.056315 -0.036255 -0.016326 0.052581 10.871433 6.151210 0.656206 3.067449 11.497021 -1.842992 14.966068 0.000003 22 C 2.777697 7.685705 14.202580 0.161536 34.617434 0.41593026E+03 0.96758355E+04 9.371446 6.981984 -0.037303 1.984657 0.999541 27.076224 77.558962 0.599059 0.439510 -1.049406 0.024726 -0.096053 0.065473 0.118846 0.011067 -0.005721 -0.013827 -0.048377 -0.126063 -0.044554 -0.005417 0.049972 10.997200 6.115605 1.078782 3.266419 10.772975 -0.908467 16.103019 0.000001 23 C 3.348197 8.618630 15.055950 -0.242957 49.759107 0.57968127E+03 0.14648524E+05 11.827778 8.092556 -0.363488 1.843738 0.998648 31.910502 95.192142 0.572121 0.423656 -1.059346 0.039503 -0.013449 -0.001058 0.041743 -0.010547 -0.022910 0.006840 0.051765 -0.032602 -0.024094 -0.019670 0.043764 15.145012 7.713228 0.691985 5.096489 12.151678 -2.816422 25.570129 0.000001 24 C 5.424083 0.407561 14.600056 0.154828 34.177378 0.40575017E+03 0.93656340E+04 9.210881 6.843042 0.029471 2.003611 0.999811 26.902548 76.358817 0.613136 0.432784 -1.055156 0.071383 0.038320 0.087137 0.118983 0.011064 0.012180 0.041364 -0.026775 -0.052657 -0.044108 -0.008488 0.052597 10.833178 6.302259 1.039303 3.352874 10.577895 -2.099644 15.619380 0.000001 25 C 4.970270 0.772371 13.346493 0.158631 33.932856 0.40779474E+03 0.94210022E+04 9.182776 6.870231 0.037753 2.009411 0.999782 26.790203 75.976481 0.610827 0.434043 -1.054800 -0.003789 0.094062 -0.073256 0.119283 0.001841 -0.008842 -0.009385 -0.063606 -0.107149 -0.039621 -0.011181 0.050802 10.774207 6.411032 0.911780 3.563821 10.489203 -1.665511 15.422386 0.000004 26 C 3.853208 8.237670 16.428678 0.646446 23.936873 0.25177078E+03 0.52645173E+04 7.991125 5.809469 -0.444397 1.921194 0.998136 22.534615 65.085771 0.582712 0.502688 -0.995799 -0.006701 0.014275 0.036619 0.039870 0.086619 -0.006896 0.010735 -0.087455 -0.114459 -0.081047 -0.035258 0.116306 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9.983394 9.911690 -4.237517 0.390741 14.518062 -1.070246 5.520430 -0.000001 68 O -0.887646 9.107894 18.638473 -0.520105 39.677471 0.55013820E+03 0.13301948E+05 9.325036 7.293846 0.304999 2.159631 0.995149 27.235066 71.808768 0.698538 0.362637 -1.136069 -0.035188 -0.038206 0.048438 0.071021 -0.065044 0.012892 0.008092 0.016609 0.087145 -0.082016 0.030087 0.051929 11.020793 15.809837 -5.286510 -1.319445 11.629051 0.661379 5.623492 -0.000001 69 O 7.278616 0.308758 19.045653 -0.497532 35.465570 0.47074105E+03 0.10947589E+05 8.687352 6.718716 0.421089 2.221604 0.995022 26.140084 67.600959 0.732399 0.359602 -1.138418 0.007574 0.000045 -0.004295 0.008707 0.019224 0.013350 -0.013863 0.100293 0.086722 -0.070774 0.024220 0.046553 10.567196 17.247018 5.281882 -1.239006 8.982788 -0.419898 5.471782 0.000000 70 O 5.943861 6.976037 0.110043 -0.445593 29.892864 0.45500380E+03 0.10537765E+05 7.747026 6.611684 0.098404 2.109946 0.996461 26.115364 68.361282 0.734061 0.360280 -1.132944 0.040857 -0.030754 0.139891 0.148944 -0.029127 0.066028 -0.040843 0.154711 0.196196 -0.120535 -0.011644 0.132179 8.496552 10.582478 -1.669039 3.217326 6.163260 -2.114039 8.743917 0.000002 71 F 1.761598 7.113790 12.164158 -0.101730 13.193622 0.17034909E+03 0.30269904E+04 4.243303 3.886753 1.178349 2.646989 0.999265 17.903244 38.538757 1.036500 0.332556 -1.178408 0.047741 0.075669 0.055014 0.105031 0.050927 0.042822 0.077063 -0.059577 0.006981 -0.062705 -0.059798 0.122503 4.420412 3.697438 0.949270 0.784006 5.148593 1.386221 4.415204 0.000002 72 F 2.625573 6.415522 14.601221 -0.099103 12.949382 0.16588694E+03 0.29348093E+04 4.199005 3.847882 1.096934 2.611931 0.999070 18.005392 38.959438 1.034370 0.334705 -1.173865 0.019482 0.097685 -0.031763 0.104551 0.020046 -0.009709 -0.051356 -0.155376 -0.146154 -0.065716 -0.054949 0.120665 4.345852 3.027466 0.469175 -0.168454 6.012961 -0.995361 3.997129 0.000002 73 F 6.020146 1.340486 15.362596 -0.106174 13.185447 0.16712159E+03 0.29619479E+04 4.256991 3.860063 0.962140 2.560104 0.998812 18.112032 39.217026 1.033650 0.334339 -1.174261 -0.037175 -0.079560 -0.055806 0.104048 0.054098 0.044996 0.072572 -0.040557 -0.003052 -0.063643 -0.055311 0.118955 4.466461 3.929350 1.171107 1.175175 4.590506 1.311683 4.879526 0.000003 74 F 5.099994 2.051105 12.949212 -0.106411 12.907810 0.16579021E+03 0.29299706E+04 4.179274 3.837492 1.181120 2.642201 0.999321 17.995532 38.800437 1.040481 0.333094 -1.176364 -0.016315 -0.103828 0.028469 0.108889 0.015931 -0.008999 -0.055162 -0.157096 -0.137083 -0.065586 -0.056017 0.121603 4.340066 3.274272 0.345218 -0.075308 5.911028 -1.218243 3.834899 0.000001 75 F 4.263915 5.076936 11.420444 -0.100977 13.102501 0.17219582E+03 0.30745195E+04 4.234536 3.934664 1.155587 2.635478 0.999248 18.044433 39.204180 1.017484 0.337151 -1.171907 0.027554 0.038245 -0.095541 0.106537 0.026680 -0.054850 -0.063898 0.000812 0.209775 -0.065576 -0.058017 0.123593 4.337716 3.637001 0.468628 -1.012410 4.231405 -0.922217 5.144740 0.000000 76 F 5.001131 7.648654 11.414039 -0.111383 13.371647 0.17605632E+03 0.31616401E+04 4.311458 3.983588 1.023147 2.586853 0.998624 18.168753 39.617804 1.009060 0.338009 -1.170896 0.001275 -0.048690 -0.093599 0.105513 -0.013212 -0.017827 0.084174 -0.038035 0.199410 -0.067442 -0.054833 0.122274 4.492347 3.450877 -0.326617 -0.619906 4.491792 1.599007 5.534372 0.000001 77 F 6.105930 7.329446 6.847531 -0.113003 13.647878 0.17292357E+03 0.30906358E+04 4.364206 3.929702 0.916872 2.538084 0.998763 18.253270 39.672322 1.023331 0.334885 -1.173935 -0.016967 -0.049196 0.097144 0.110205 0.026285 -0.046231 -0.065839 -0.001334 0.206719 -0.066687 -0.052617 0.119304 4.604606 3.736626 0.788784 -1.215075 4.133932 -1.348847 5.943261 0.000002 78 F 5.438283 4.744427 6.856846 -0.111266 12.791863 0.16308459E+03 0.28715938E+04 4.150232 3.798913 0.914316 2.542832 0.999133 18.116757 39.046583 1.048236 0.331846 -1.176948 -0.005272 0.049973 0.095146 0.107601 -0.013127 -0.011590 0.083623 -0.032170 0.203717 -0.070372 -0.050268 0.120640 4.308230 3.016371 0.077917 -0.101531 4.406765 1.441957 5.501553 0.000005 79 F 4.501426 2.386464 2.460158 -0.101730 13.193625 0.17034914E+03 0.30269913E+04 4.243304 3.886754 1.178348 2.646988 0.999265 17.903246 38.538764 1.036500 0.332556 -1.178408 -0.047741 -0.075669 0.055014 0.105031 0.050927 -0.042822 -0.077063 -0.059577 0.006981 -0.062705 -0.059798 0.122503 4.420413 3.697439 0.949270 -0.784006 5.148594 -1.386221 4.415205 0.000002 80 F 3.637451 3.084732 4.897221 -0.099104 12.949395 0.16588714E+03 0.29348138E+04 4.199009 3.847885 1.096932 2.611930 0.999070 18.005395 38.959455 1.034369 0.334705 -1.173864 -0.019482 -0.097685 -0.031763 0.104551 0.020046 0.009709 0.051356 -0.155375 -0.146154 -0.065716 -0.054949 0.120665 4.345856 3.027468 0.469175 0.168455 6.012968 0.995363 3.997133 0.000002 81 F 0.242878 8.159768 5.658596 -0.106174 13.185455 0.16712171E+03 0.29619507E+04 4.256994 3.860065 0.962140 2.560104 0.998812 18.112034 39.217036 1.033650 0.334339 -1.174261 0.037175 0.079560 -0.055806 0.104048 0.054098 -0.044996 -0.072573 -0.040557 -0.003052 -0.063643 -0.055311 0.118955 4.466463 3.929352 1.171108 -1.175176 4.590508 -1.311684 4.879529 0.000003 82 F 1.163030 7.449149 3.245212 -0.106411 12.907820 0.16579038E+03 0.29299743E+04 4.179277 3.837495 1.181119 2.642201 0.999321 17.995535 38.800451 1.040481 0.333095 -1.176364 0.016314 0.103828 0.028469 0.108889 0.015931 0.008999 0.055163 -0.157096 -0.137083 -0.065586 -0.056017 0.121603 4.340069 3.274274 0.345219 0.075308 5.911033 1.218244 3.834902 0.000002 83 F 1.999109 4.423318 1.716444 -0.100977 13.102499 0.17219579E+03 0.30745187E+04 4.234535 3.934664 1.155587 2.635478 0.999248 18.044432 39.204176 1.017484 0.337151 -1.171907 -0.027555 -0.038245 -0.095541 0.106537 0.026680 0.054850 0.063898 0.000811 0.209775 -0.065576 -0.058017 0.123593 4.337715 3.637001 0.468628 1.012410 4.231404 0.922217 5.144740 0.000000 84 F 1.261893 1.851600 1.710039 -0.111383 13.371636 0.17605616E+03 0.31616363E+04 4.311456 3.983586 1.023148 2.586854 0.998624 18.168750 39.617790 1.009060 0.338009 -1.170896 -0.001275 0.048690 -0.093599 0.105513 -0.013212 0.017827 -0.084174 -0.038035 0.199410 -0.067442 -0.054833 0.122274 4.492344 3.450875 -0.326617 0.619905 4.491789 -1.599006 5.534368 0.000002 85 F 0.157094 2.170808 16.551531 -0.113003 13.647876 0.17292354E+03 0.30906353E+04 4.364205 3.929701 0.916872 2.538084 0.998763 18.253270 39.672321 1.023331 0.334885 -1.173935 0.016967 0.049196 0.097144 0.110205 0.026285 0.046231 0.065839 -0.001335 0.206719 -0.066687 -0.052617 0.119304 4.604606 3.736625 0.788784 1.215074 4.133932 1.348846 5.943260 0.000001 86 F 0.824741 4.755827 16.560846 -0.111266 12.791867 0.16308466E+03 0.28715955E+04 4.150234 3.798914 0.914315 2.542832 0.999133 18.116759 39.046591 1.048236 0.331846 -1.176948 0.005272 -0.049973 0.095146 0.107601 -0.013127 0.011590 -0.083623 -0.032170 0.203717 -0.070372 -0.050268 0.120640 4.308231 3.016372 0.077917 0.101531 4.406767 -1.441958 5.501555 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000140 The total net atomic charge of the unit cell is 0.000001 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= 32332 The rms potential error without charges in kcal/mol is= 8.35684 The rms potential error with partial charges in kcal/mol is= 1.17602 The RRMSE value at monopole order= 0.14073 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17043 The RRMSE value at monopole order with cloud penetration is= 0.14006 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37686 The RRMSE value at dipole order= 0.04510 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38170 The RRMSE value at dipole order with cloud penetration= 0.04567 ****************************************************** 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.