202 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.845500 0.000000 0.000000 }, { -4.922678 16.709673 0.000000 }, { 0.000000 -0.791871 18.173556 }] Zn -1.951230 11.582697 0.063971 0.923412 Zn 2.971492 4.731040 9.022807 0.923922 Zn 6.874052 4.335105 18.109585 0.923412 Zn 1.951330 11.186762 9.150749 0.923923 Zn -2.461339 8.354836 0.000000 1.026901 Zn 2.461411 7.958901 9.086778 1.027519 H 1.197280 15.482475 1.550204 0.112441 H -1.648069 14.896101 16.925033 0.111091 H 2.412188 8.785062 16.203543 0.110040 H 0.636056 8.395958 1.433894 0.112440 H 6.151521 12.070732 4.072694 0.112357 H 4.964154 11.897290 6.059064 0.116891 H 3.744280 8.237172 5.001363 0.115862 H 4.890297 8.427957 3.000454 0.114091 H 6.119968 0.831262 7.536574 0.124831 H 3.274618 0.625766 10.335301 0.111451 H 7.334929 6.736804 11.056791 0.110312 H 5.558805 7.917780 7.652884 0.111313 H 1.228738 4.243005 5.014084 0.112084 H 0.041371 4.416447 3.027714 0.115823 H -1.178471 8.076566 4.085415 0.115557 H -0.032455 7.885781 6.086324 0.113803 H 3.725542 0.435327 16.623352 0.112441 H 6.570891 1.021701 1.248523 0.111091 H 2.510634 7.132740 1.970013 0.110040 H 4.286766 7.521844 16.739662 0.112440 H -1.228699 3.847070 14.100862 0.112357 H -0.041332 4.020512 12.114492 0.116891 H 1.178542 7.680630 13.172193 0.115862 H 0.032525 7.489845 15.173102 0.114091 H -1.197146 15.086540 10.636982 0.124831 H 1.648204 15.292036 7.838255 0.111451 H -2.412107 9.180998 7.116765 0.110312 H -0.635983 8.000022 10.520672 0.111313 H 3.694084 11.674797 13.159472 0.112084 H 4.881451 11.501355 15.145842 0.115823 H 6.101293 7.841236 14.088141 0.115557 H 4.955277 8.032021 12.087232 0.113803 H -0.581818 11.296958 15.234892 0.314682 H 0.352525 12.395710 15.098590 0.314791 H 0.583892 11.952350 12.848704 0.103249 H 1.113575 10.799497 13.766469 0.100693 H -1.326140 10.792207 12.399817 0.159025 H -0.116132 9.831582 12.127214 0.182024 H -0.948077 9.690464 13.448431 0.153445 H -2.078329 12.427352 13.835528 0.104205 H -1.868617 13.084498 15.243979 0.106298 H -0.587714 13.928954 12.890503 0.162131 H -1.710097 14.728550 13.637436 0.169328 H -0.300222 14.556023 14.298954 0.152912 H 4.340901 4.224908 12.025442 0.312408 H 5.275235 3.126156 12.161744 0.314487 H 5.506606 3.569516 14.411630 0.102288 H 6.036299 4.722370 13.493865 0.098959 H 3.596584 4.729660 14.860517 0.158804 H 4.806600 5.690285 15.133120 0.183138 H 3.974656 5.831402 13.811903 0.154764 H 2.844381 3.094515 13.424806 0.104194 H 3.054087 2.437369 12.016355 0.106486 H 4.334983 1.592912 14.369831 0.162097 H 3.212593 0.793316 13.622898 0.169704 H 4.622469 0.965844 12.961380 0.152548 H 5.504640 4.620844 2.938664 0.314682 H 4.570297 3.522092 3.074966 0.314791 H 4.338930 3.965452 5.324852 0.103249 H 3.809247 5.118305 4.407087 0.100693 H 6.248962 5.125595 5.773739 0.159025 H 5.038954 6.086220 6.046342 0.182023 H 5.870899 6.227338 4.725125 0.153445 H 7.001151 3.490450 4.338028 0.104205 H 6.791439 2.833304 2.929577 0.106298 H 5.510536 1.988848 5.283053 0.162131 H 6.632919 1.189252 4.536120 0.169329 H 5.223044 1.361779 3.874602 0.152912 H 0.581921 11.692894 6.148114 0.312408 H -0.352413 12.791646 6.011812 0.314487 H -0.583784 12.348286 3.761926 0.102287 H -1.113477 11.195432 4.679691 0.098959 H 1.326238 11.188142 3.313039 0.158804 H 0.116222 10.227517 3.040436 0.183138 H 0.948166 10.086400 4.361653 0.154764 H 2.078441 12.823287 4.748750 0.104194 H 1.868735 13.480433 6.157201 0.106486 H 0.587839 14.324890 3.803725 0.162097 H 1.710229 15.124486 4.550658 0.169704 H 0.300353 14.951958 5.212176 0.152548 C -0.567041 13.883886 0.387642 0.562233 C -0.269701 15.351047 0.179373 -0.016778 C 0.712883 15.971245 0.924852 -0.125192 C -0.981527 15.303207 17.429894 -0.123277 C 0.151663 9.157955 17.508949 0.600000 C 1.335089 8.318525 17.852611 -0.014278 C 2.430893 8.295492 16.993002 -0.108400 C 1.366592 8.380957 0.857792 -0.096774 C 6.306088 10.418894 2.000000 0.601756 C 5.605088 10.280731 3.330122 -0.015781 C 5.651367 11.305658 4.251522 -0.128881 C 4.949382 11.197711 5.448069 -0.123624 C 4.228687 10.049100 5.731576 -0.024130 C 4.216867 9.014402 4.811994 -0.109119 C 4.903099 9.126828 3.612358 -0.099405 C 3.454830 9.916877 7.009722 0.600831 C 4.355661 2.429851 8.699136 0.564800 C 4.652989 0.962690 8.907405 -0.017405 C 5.635567 0.342493 8.161926 -0.134703 C 3.941156 0.218660 9.830440 -0.125985 C 5.074400 6.363912 9.751385 0.599666 C 6.257833 7.203341 9.407723 -0.014977 C 7.353637 7.226375 10.267332 -0.110325 C 6.289341 7.932781 8.228986 -0.093797 C 1.383319 5.894843 7.086778 0.600971 C 0.682320 6.033007 5.756656 -0.017096 C 0.728589 5.008080 4.835256 -0.127959 C 0.026606 5.116027 3.638709 -0.122582 C -0.694080 6.264638 3.355202 -0.023447 C -0.705890 7.299335 4.274784 -0.109912 C -0.019659 7.186909 5.474420 -0.097509 C -1.467936 6.396861 2.077056 0.598962 C 5.489863 2.033916 17.785914 0.562233 C 5.192523 0.566755 17.994183 -0.016778 C 4.209939 -0.053443 17.248704 -0.125192 C 5.904349 0.614595 0.743662 -0.123277 C 4.771159 6.759847 0.664607 0.600000 C 3.587733 7.599277 0.320945 -0.014278 C 2.491929 7.622310 1.180554 -0.108400 C 3.556230 7.536845 17.315764 -0.096774 C -1.383266 5.498908 16.173556 0.601756 C -0.682266 5.637071 14.843434 -0.015781 C -0.728545 4.612144 13.922034 -0.128881 C -0.026560 4.720091 12.725487 -0.123624 C 0.694135 5.868702 12.441980 -0.024130 C 0.705955 6.903400 13.361562 -0.109118 C 0.019723 6.790974 14.561198 -0.099405 C 1.467992 6.000925 11.163834 0.600831 C 0.567161 13.487951 9.474420 0.564800 C 0.269833 14.955112 9.266151 -0.017405 C -0.712745 15.575309 10.011630 -0.134702 C 0.981666 15.699142 8.343116 -0.125985 C -0.151578 9.553890 8.422171 0.599666 C -1.335011 8.714461 8.765833 -0.014977 C -2.430815 8.691427 7.906224 -0.110325 C -1.366519 7.985021 9.944570 -0.093797 C 3.539503 10.022959 11.086778 0.600971 C 4.240502 9.884795 12.416900 -0.017096 C 4.194233 10.909722 13.338300 -0.127959 C 4.896216 10.801775 14.534847 -0.122582 C 5.616902 9.653164 14.818354 -0.023447 C 5.628712 8.618467 13.898772 -0.109912 C 4.942481 8.730893 12.699136 -0.097509 C 6.390758 9.520941 16.096500 0.598962 C 0.315107 11.272958 13.484779 0.014189 C -0.600529 10.310432 12.803270 -0.465883 C -1.429508 12.868608 14.407995 0.015895 C -0.964796 14.134871 13.748295 -0.484487 C 5.237827 4.248909 13.775555 0.017569 C 4.322200 5.211434 14.457064 -0.469111 C 3.493197 2.653259 12.852339 0.015576 C 3.957900 1.386996 13.512039 -0.484139 C 4.607715 4.644844 4.688777 0.014189 C 5.523351 5.607370 5.370286 -0.465882 C 6.352330 3.049194 3.765561 0.015895 C 5.887618 1.782931 4.425261 -0.484487 C -0.315005 11.668893 4.398001 0.017570 C 0.600622 10.706368 3.716492 -0.469111 C 1.429625 13.264543 5.321217 0.015577 C 0.964922 14.530806 4.661517 -0.484139 O -1.434432 12.582678 17.756473 -0.587976 O -0.024556 13.249261 1.292503 -0.560939 O -0.859469 9.927114 0.155747 -0.608362 O 0.179234 9.881145 16.504315 -0.578577 O -2.860068 11.465667 1.806451 -0.547757 O -1.219827 6.421593 17.010085 -0.570574 O 3.208697 10.988910 7.632348 -0.566698 O 3.120078 8.761259 7.346660 -0.559406 O 3.488275 2.939188 9.503861 -0.589557 O 4.898151 3.064477 7.794275 -0.562357 O 4.063267 6.386623 8.931031 -0.607664 O 5.101964 5.640722 10.756019 -0.578313 O 2.062655 4.848071 7.280327 -0.547721 O 3.702934 9.100273 10.250249 -0.570400 O 8.131422 5.324828 1.454430 -0.566794 O -1.802678 7.552478 1.740118 -0.557491 O 6.357254 3.335124 0.417083 -0.587975 O 4.947378 2.668541 16.881053 -0.560939 O 5.782291 5.990688 18.017809 -0.608362 O 4.743588 6.036657 1.669241 -0.578577 O 7.782890 4.452135 16.367105 -0.547757 O 6.142649 9.496209 1.163471 -0.570574 O 1.714125 4.928892 10.541208 -0.566698 O 1.802744 7.156543 10.826896 -0.559406 O 1.434547 12.978614 8.669695 -0.589557 O 0.024671 12.853325 10.379281 -0.562357 O 0.859555 9.531179 9.242525 -0.607664 O -0.179142 10.277080 7.417537 -0.578313 O 2.860167 11.069731 10.893229 -0.547721 O 1.219888 6.817529 7.923307 -0.570400 O -3.208600 10.592974 16.719126 -0.566794 O 6.725500 8.365324 16.433438 -0.557491 N -0.294326 11.937385 14.672420 -0.243613 N 4.628387 3.584481 12.587914 -0.240892 N 5.217148 3.980417 3.501136 -0.243613 N 0.294435 12.333321 5.585642 -0.240892 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 -1.951230 11.582697 0.063971 0.923412 89.594757 0.18550663E+04 0.59176179E+05 16.831687 14.401208 -0.047285 1.854691 0.998827 46.284367 128.432005 0.457983 0.419247 -1.125339 -0.015712 0.029700 0.011276 0.035442 -0.044992 0.019089 -0.011818 0.021661 -0.034855 -0.040737 -0.018390 0.059127 19.969879 17.650163 4.443312 -1.210269 24.006040 -0.124735 18.253434 0.000001 2 Zn 2.971492 4.731040 9.022807 0.923922 89.532514 0.18532603E+04 0.59102219E+05 16.822445 14.393189 -0.034905 1.858761 0.998721 46.262552 128.339870 0.458173 0.419188 -1.125415 -0.015558 -0.029413 -0.011774 0.035295 0.045369 -0.018731 -0.011555 0.020270 -0.033475 -0.041200 -0.017686 0.058885 19.960531 17.641485 -4.445570 1.212221 24.003863 -0.124589 18.236245 0.000001 3 Zn 6.874052 4.335105 18.109585 0.923412 89.594760 0.18550663E+04 0.59176180E+05 16.831689 14.401209 -0.047285 1.854691 0.998827 46.284366 128.432008 0.457983 0.419247 -1.125339 0.015712 -0.029700 -0.011276 0.035442 -0.044992 0.019089 -0.011818 0.021661 -0.034855 -0.040737 -0.018390 0.059127 19.969881 17.650164 4.443314 -1.210270 24.006044 -0.124736 18.253435 0.000001 4 Zn 1.951330 11.186762 9.150749 0.923923 89.532493 0.18532598E+04 0.59102198E+05 16.822441 14.393187 -0.034904 1.858761 0.998721 46.262547 128.339845 0.458173 0.419188 -1.125415 0.015558 0.029413 0.011774 0.035295 0.045369 -0.018732 -0.011555 0.020270 -0.033476 -0.041200 -0.017686 0.058885 19.960526 17.641481 -4.445567 1.212221 24.003856 -0.124589 18.236242 0.000001 5 Zn -2.461339 8.354836 0.000000 1.026901 75.522297 0.13822741E+04 0.41320455E+05 16.411875 13.614060 0.091112 1.909697 0.998660 44.532602 123.019959 0.407495 0.502820 -1.066161 0.000000 0.000000 -0.000000 0.000000 0.019448 0.006823 0.038534 0.143043 0.081328 -0.098796 0.033411 0.065385 20.032370 19.296066 -1.323921 -1.045814 17.523161 -2.320031 23.277882 0.000005 6 Zn 2.461411 7.958901 9.086778 1.027519 75.491758 0.13811864E+04 0.41278570E+05 16.406272 13.607710 0.093237 1.910593 0.998618 44.510241 122.932095 0.407647 0.502747 -1.066232 0.000000 -0.000000 0.000000 0.000000 -0.019470 -0.006602 0.038270 0.141986 0.083365 -0.098455 0.033851 0.064603 20.027075 19.289288 1.327867 1.045506 17.519280 -2.316356 23.272659 0.000005 7 H 1.197280 15.482475 1.550204 0.112441 1.201436 0.87791961E+01 0.87150791E+02 1.779913 1.666397 -1.082051 2.361234 0.997392 3.441470 9.312153 0.520183 1.186133 -0.731328 0.022367 -0.018234 0.022528 0.036609 0.000411 0.015855 -0.002036 0.009053 -0.007728 -0.015075 -0.002984 0.018059 1.816147 1.547789 -0.181169 0.312710 1.979095 -0.409412 1.921558 -0.000001 8 H -1.648069 14.896101 16.925033 0.111091 1.181397 0.85458443E+01 0.84244502E+02 1.763239 1.646243 -0.986626 2.406826 0.998078 3.386292 9.123729 0.522463 1.189226 -0.731029 -0.031086 -0.013222 -0.018429 0.038481 0.001837 0.016951 -0.002364 0.006654 -0.000686 -0.016134 -0.002524 0.018658 1.813511 1.716050 0.356245 0.336480 1.969094 0.300886 1.755387 -0.000001 9 H 2.412188 8.785062 16.203543 0.110040 1.053629 0.78288878E+01 0.76762603E+02 1.728870 1.650484 -1.078109 2.363005 0.997346 3.615742 10.254621 0.478743 1.304830 -0.702563 0.001762 0.016777 -0.031779 0.035979 -0.001061 -0.004632 -0.006555 0.008167 0.034449 -0.012208 -0.002224 0.014432 1.758355 1.601794 -0.085775 0.028038 1.569729 -0.391449 2.103542 -0.000001 10 H 0.636056 8.395958 1.433894 0.112440 0.964201 0.68299999E+01 0.65651679E+02 1.713805 1.603265 -1.284512 2.266630 0.993934 3.840091 11.297657 0.451502 1.411306 -0.679161 -0.029445 -0.001509 0.020796 0.036080 -0.003858 -0.005467 -0.004990 0.007070 0.016334 -0.010881 0.001492 0.009390 1.795736 2.154466 -0.043325 -0.466572 1.388790 -0.018556 1.843952 -0.000001 11 H 6.151521 12.070732 4.072694 0.112357 1.191683 0.87393533E+01 0.86016025E+02 1.721060 1.625363 -1.067668 2.367272 0.997548 3.337814 8.777752 0.548976 1.133582 -0.745169 0.018207 0.033015 -0.005826 0.038150 0.011726 -0.002840 0.007602 -0.023222 -0.009467 -0.017270 -0.002409 0.019678 1.749459 1.822757 0.405217 -0.195204 1.897316 -0.131655 1.528305 -0.000001 12 H 4.964154 11.897290 6.059064 0.116891 1.121446 0.82256359E+01 0.79604824E+02 1.645238 1.572441 -1.015102 2.397222 0.998312 3.219288 8.347515 0.561469 1.127225 -0.747512 0.002585 0.029780 0.025843 0.039515 0.009469 -0.002646 0.006830 -0.024182 -0.001130 -0.016632 -0.000747 0.017379 1.658784 1.465720 -0.020901 -0.095875 1.751525 0.367564 1.759107 -0.000001 13 H 3.744280 8.237172 5.001363 0.115862 0.932709 0.68051828E+01 0.64619507E+02 1.615301 1.556268 -0.961480 2.425303 0.998369 3.491557 9.839881 0.483306 1.334627 -0.696537 -0.018824 -0.032430 0.005688 0.037926 0.010004 -0.004357 0.004792 -0.018389 -0.010226 -0.014971 -0.000711 0.015682 1.631393 1.580629 0.265820 -0.137496 1.803512 -0.134847 1.510039 -0.000001 14 H 4.890297 8.427957 3.000454 0.114091 0.956976 0.68733841E+01 0.66085889E+02 1.694656 1.600850 -1.325577 2.250303 0.993564 3.824671 11.205232 0.455624 1.398176 -0.681651 -0.000240 -0.028459 -0.024699 0.037683 0.005418 -0.005490 0.005338 -0.011409 -0.003225 -0.012067 0.002543 0.009524 1.739775 1.433226 0.022698 -0.043723 1.784577 0.451074 2.001523 -0.000001 15 H 6.119968 0.831262 7.536574 0.124831 1.196928 0.87856023E+01 0.87891702E+02 1.843958 1.721144 -1.540110 2.191753 0.995126 3.411054 9.497087 0.484212 1.264429 -0.714317 0.019410 0.015280 -0.018864 0.031082 -0.001168 -0.014772 -0.000931 0.009627 -0.009551 -0.014110 -0.003039 0.017149 1.883748 1.599268 0.192518 -0.331904 2.057324 -0.435020 1.994653 -0.000001 16 H 3.274618 0.625766 10.335301 0.111451 1.174725 0.84880362E+01 0.83512452E+02 1.754051 1.638917 -0.975773 2.411766 0.998250 3.379860 9.090344 0.524595 1.186693 -0.731596 -0.031101 0.013466 0.018372 0.038551 -0.001819 -0.016954 -0.002127 0.007764 -0.000052 -0.015787 -0.003217 0.019003 1.803490 1.706316 -0.352392 -0.332446 1.958586 0.297427 1.745568 -0.000001 17 H 7.334929 6.736804 11.056791 0.110312 1.054278 0.78353616E+01 0.76832011E+02 1.728351 1.650215 -1.071032 2.365537 0.997422 3.616669 10.253310 0.479258 1.303327 -0.702856 0.001688 -0.016905 0.031638 0.035911 0.000771 0.004616 -0.006612 0.008008 0.034713 -0.012089 -0.002468 0.014557 1.757719 1.601634 0.085756 -0.027909 1.569275 -0.390831 2.102248 -0.000001 18 H 5.558805 7.917780 7.652884 0.111313 0.969056 0.68724685E+01 0.66183984E+02 1.721501 1.609629 -1.310880 2.254987 0.993654 3.857677 11.372189 0.449879 1.413742 -0.678647 -0.029662 0.001423 -0.021006 0.036375 0.003855 0.005422 -0.005056 0.006840 0.015719 -0.010801 0.001580 0.009221 1.804344 2.166395 0.043632 0.470980 1.393814 -0.018610 1.852824 -0.000001 19 H 1.228738 4.243005 5.014084 0.112084 1.191350 0.87359080E+01 0.85971005E+02 1.720663 1.624989 -1.065038 2.368412 0.997551 3.336749 8.773506 0.549083 1.133507 -0.745204 0.018517 -0.033148 0.005960 0.038434 -0.011633 0.002772 0.007558 -0.023158 -0.008715 -0.017203 -0.002288 0.019491 1.749083 1.822295 -0.405115 0.195149 1.896989 -0.131695 1.527965 -0.000001 20 H 0.041371 4.416447 3.027714 0.115823 1.122294 0.82315966E+01 0.79662400E+02 1.644617 1.571836 -1.007442 2.399872 0.998374 3.221663 8.348690 0.562309 1.125542 -0.747928 0.002710 -0.030298 -0.025952 0.039985 -0.009354 0.002674 0.006693 -0.024017 -0.000400 -0.016581 -0.000511 0.017092 1.658167 1.465124 0.020904 0.095800 1.750870 0.367402 1.758508 -0.000001 21 H -1.178471 8.076566 4.085415 0.115557 0.934037 0.68149070E+01 0.64707559E+02 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1.953851 0.994305 29.551012 81.550205 0.644738 0.366383 -1.129461 -0.041179 0.009684 0.009449 0.043345 0.006346 -0.050722 0.025789 0.023391 0.004320 -0.057275 -0.002283 0.059558 11.940329 16.963790 -1.482967 -4.343276 9.034719 0.088256 9.822477 0.000025 186 O 4.743588 6.036657 1.669241 -0.578577 34.351944 0.52066599E+03 0.12387155E+05 8.323126 7.019456 0.769427 2.299107 0.996404 27.493325 71.338075 0.725462 0.354878 -1.145001 0.001849 0.028174 -0.022667 0.036208 0.048129 0.041068 -0.000876 -0.119826 0.131778 -0.108850 0.042009 0.066842 9.253245 6.552337 -1.268144 0.500172 9.286036 -4.530371 11.921362 0.000033 187 O 7.782890 4.452135 16.367105 -0.547757 32.133877 0.47142067E+03 0.10965616E+05 7.966256 6.651284 0.537942 2.235337 0.997310 26.921640 69.593240 0.748252 0.351912 -1.144768 0.013721 0.025229 0.006487 0.029442 0.011310 0.004757 -0.050737 0.021265 -0.127223 -0.074088 0.028691 0.045398 9.094677 9.085337 3.616046 -3.361611 8.832704 -2.063142 9.365989 0.000026 188 O 6.142649 9.496209 1.163471 -0.570574 39.784546 0.61295696E+03 0.15265396E+05 9.367839 7.771057 0.017267 2.055630 0.994142 28.295514 76.341561 0.665682 0.369455 -1.127943 -0.016926 0.019391 0.017365 0.031049 -0.039508 0.059951 0.030641 -0.007132 -0.038727 -0.089775 0.031214 0.058560 10.745903 8.320529 -0.081534 -1.846154 9.843790 4.652460 14.073390 0.000021 189 O 1.714125 4.928892 10.541208 -0.566698 34.796619 0.51881880E+03 0.12378093E+05 8.469246 7.027240 0.309463 2.150235 0.996665 27.657758 72.742473 0.719255 0.356932 -1.139116 -0.020047 0.022698 -0.008233 0.031382 -0.038801 0.021100 0.060157 0.007401 -0.044678 -0.084576 0.022673 0.061903 9.779120 8.644614 -2.917808 -3.994102 9.467557 3.416782 11.225190 0.000022 190 O 1.802744 7.156543 10.826896 -0.559406 40.414016 0.61964284E+03 0.15450390E+05 9.428406 7.772729 0.103599 2.084390 0.995788 28.054188 75.361926 0.671848 0.365626 -1.132600 -0.001174 -0.018061 0.008979 0.020204 0.021278 0.050380 -0.036882 0.010580 -0.125052 -0.086289 0.033243 0.053045 10.861202 8.663118 2.355007 -2.962754 11.623873 -4.554123 12.296615 0.000024 191 O 1.434547 12.978614 8.669695 -0.589557 38.714622 0.53919920E+03 0.12970936E+05 9.119527 7.127499 0.369353 2.163447 0.996340 27.978058 73.556803 0.720655 0.353310 -1.143601 -0.009562 0.011044 0.036603 0.039411 -0.041626 -0.011083 0.040515 0.048631 -0.016290 -0.063085 -0.002008 0.065093 11.150280 8.644619 -5.372464 -2.440770 15.873984 2.519462 8.932236 0.000025 192 O 0.024671 12.853325 10.379281 -0.562357 31.054156 0.46166293E+03 0.10664056E+05 7.724440 6.565627 1.036086 2.377724 0.998774 27.303188 69.935169 0.757269 0.350154 -1.148200 0.015143 -0.001228 -0.022334 0.027012 0.063942 0.034442 -0.037386 0.055223 0.115912 -0.106371 0.044907 0.061464 8.524891 5.713327 0.703657 -2.080323 9.959833 -3.413438 9.901512 0.000029 193 O 0.859555 9.531179 9.242525 -0.607664 44.504205 0.71761131E+03 0.18603210E+05 10.099172 8.372363 -0.251439 1.953290 0.994263 29.540433 81.502162 0.645014 0.366301 -1.129568 -0.041825 -0.009793 -0.009751 0.044049 -0.006701 0.051154 0.026214 0.023640 0.003762 -0.058093 -0.001915 0.060008 11.934669 16.954645 1.481987 4.341663 9.031960 0.089238 9.817401 0.000025 194 O -0.179142 10.277080 7.417537 -0.578313 34.351228 0.52063238E+03 0.12386055E+05 8.322197 7.018914 0.773176 2.300194 0.996399 27.493246 71.335098 0.725545 0.354846 -1.145036 0.002328 -0.028034 0.022660 0.036122 -0.048227 -0.040691 -0.001220 -0.119726 0.132535 -0.108850 0.042415 0.066435 9.251556 6.551773 1.268592 -0.500180 9.285696 -4.528683 11.917197 0.000035 195 O 2.860167 11.069731 10.893229 -0.547721 32.154390 0.47174254E+03 0.10975153E+05 7.970202 6.654032 0.539867 2.235537 0.997198 26.929259 69.623128 0.748005 0.351962 -1.144709 0.014093 -0.025526 -0.005915 0.029752 -0.011367 -0.004549 -0.051052 0.019958 -0.126516 -0.074031 0.028119 0.045912 9.100039 9.091046 -3.619576 3.364262 8.839489 -2.065182 9.369582 0.000026 196 O 1.219888 6.817529 7.923307 -0.570400 39.848003 0.61410120E+03 0.15302535E+05 9.381885 7.781745 0.011763 2.053982 0.994081 28.312670 76.434061 0.664718 0.369782 -1.127583 -0.017788 -0.020354 -0.017081 0.031976 0.039851 -0.059290 0.030935 -0.008212 -0.041678 -0.089840 0.031934 0.057905 10.763232 8.334448 0.082210 1.850967 9.860547 4.661041 14.094701 0.000020 197 O -3.208600 10.592974 16.719126 -0.566794 34.840880 0.51958821E+03 0.12402192E+05 8.480465 7.035713 0.306864 2.149492 0.996680 27.666260 72.803697 0.718255 0.357263 -1.138746 -0.020193 -0.023059 0.008275 0.031748 0.038885 -0.021342 0.059687 0.007126 -0.045678 -0.084378 0.022777 0.061601 9.793198 8.656816 2.921399 4.002492 9.477236 3.421212 11.245543 0.000026 198 O 6.725500 8.365324 16.433438 -0.557491 40.339502 0.61826177E+03 0.15407082E+05 9.417033 7.764208 0.104033 2.085060 0.995738 28.025144 75.257843 0.672210 0.365640 -1.132609 -0.001361 0.019345 -0.009241 0.021482 -0.021196 -0.050208 -0.037333 0.009746 -0.125146 -0.086454 0.033903 0.052551 10.847177 8.650637 -2.351680 2.957578 11.610316 -4.548064 12.280578 0.000022 199 N -0.294326 11.937385 14.672420 -0.243613 22.272174 0.35077607E+03 0.77739132E+04 6.829683 6.165201 -0.428142 1.952011 0.992722 25.219137 69.164131 0.680144 0.406346 -1.076520 -0.040203 0.025563 -0.117991 0.127246 -0.024793 0.010439 0.029155 0.019735 -0.046623 -0.047609 0.011465 0.036144 7.243357 5.992222 -1.611666 -0.695750 8.147775 0.490836 7.590075 0.000006 200 N 4.628387 3.584481 12.587914 -0.240892 22.187517 0.34904942E+03 0.77264475E+04 6.813794 6.151360 -0.416823 1.956716 0.992979 25.162421 68.977377 0.680654 0.406524 -1.076355 -0.040297 -0.023542 0.116808 0.125786 0.023901 -0.009946 0.028245 0.018722 -0.044108 -0.045859 0.011078 0.034781 7.225567 5.979738 1.603656 0.693585 8.125968 0.489298 7.570994 0.000006 201 N 5.217148 3.980417 3.501136 -0.243613 22.272172 0.35077603E+03 0.77739120E+04 6.829682 6.165200 -0.428142 1.952011 0.992722 25.219135 69.164118 0.680144 0.406346 -1.076520 0.040203 -0.025563 0.117991 0.127246 -0.024793 0.010439 0.029155 0.019735 -0.046623 -0.047609 0.011465 0.036144 7.243356 5.992221 -1.611666 -0.695750 8.147773 0.490836 7.590074 0.000007 202 N 0.294435 12.333321 5.585642 -0.240892 22.187518 0.34904944E+03 0.77264479E+04 6.813794 6.151360 -0.416823 1.956716 0.992979 25.162422 68.977379 0.680654 0.406524 -1.076355 0.040297 0.023542 -0.116808 0.125786 0.023901 -0.009946 0.028245 0.018722 -0.044109 -0.045859 0.011078 0.034781 7.225567 5.979738 1.603655 0.693585 8.125968 0.489297 7.570994 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is -0.000010 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= 122852 The rms potential error without charges in kcal/mol is= 7.37937 The rms potential error with partial charges in kcal/mol is= 0.64749 The RRMSE value at monopole order= 0.08774 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63674 The RRMSE value at monopole order with cloud penetration is= 0.08629 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37937 The RRMSE value at dipole order= 0.05141 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36079 The RRMSE value at dipole order with cloud penetration= 0.04889 ****************************************************** 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.