138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.753300 0.000000 0.000000 }, { -4.917713 13.909564 0.000000 }, { -4.917713 -6.954668 12.046101 }] Zn 7.376690 0.000057 6.023051 0.641435 Zn -2.458816 6.954839 6.023051 0.670422 Zn 2.458937 -1.738610 9.034576 0.645440 Zn 2.458937 8.693506 3.011525 0.642725 Zn -2.458816 1.738781 9.034576 0.643861 Zn 7.376690 5.216115 3.011525 0.637733 C 7.620105 1.087898 3.243533 -0.075200 C 8.321217 0.592213 8.802568 -0.075506 C -5.322235 7.719583 5.593727 -0.155214 C -0.783340 4.510098 6.452374 -0.071413 C 2.702358 -4.689659 9.482209 -0.113876 C 3.403439 0.372427 7.132015 -0.077083 C -0.404488 7.939325 2.563892 -0.084819 C 4.134439 10.287699 4.914086 -0.079649 C -2.215364 3.601989 11.366460 -0.068728 C -1.514326 -0.964412 8.157620 -0.036539 C 4.513277 5.205552 3.888481 -0.034225 C 9.052161 6.066663 0.679641 -0.067309 C -2.215364 8.042732 8.802568 -0.133043 C -1.514326 7.546943 3.243533 -0.068616 C 4.513277 0.764809 6.452374 -0.074878 C 9.052161 -2.444692 5.593727 -0.070603 C 7.620105 2.265058 2.563892 -0.075079 C 8.321217 7.327188 4.914086 -0.117464 C -5.322235 0.984609 9.482209 -0.073221 C -0.783340 3.332938 7.132015 -0.085875 C 2.702358 10.556670 0.679641 -0.068580 C 3.403439 5.990330 3.888481 -0.033475 C -0.404488 -1.749190 8.157620 -0.022341 C 4.134439 -0.888018 11.366460 -0.077552 C 7.148814 3.431059 5.942703 -0.443985 C 7.347677 2.690780 4.660516 0.376882 C -4.065867 0.928869 6.103398 -0.444657 C -4.830079 0.869626 7.385585 0.370699 C -4.065867 4.821300 3.856077 -0.442435 C -4.830079 5.961333 4.445854 0.368731 C -3.934632 4.728564 8.190024 -0.448711 C -2.605070 4.388053 7.600247 0.382646 C 2.231021 -3.523722 6.103398 -0.445421 C 2.429901 -4.263976 7.385585 0.373611 C 5.769669 -2.133441 8.190024 -0.448426 C 5.005448 -0.993419 7.600247 0.375333 C 0.851926 7.883649 5.942703 -0.446063 C 0.087696 7.824382 4.660516 0.374824 C 5.900845 -2.226259 3.856077 -0.445075 C 7.230415 -2.566759 4.445854 0.377859 C 2.231021 7.047559 0.000000 -0.441986 C 2.429901 8.528093 0.000000 0.359260 C 0.851926 1.204800 9.798780 -0.429733 C 0.087696 0.124020 9.106371 0.330743 C 5.769669 8.159511 2.247321 -0.431526 C 5.005448 7.078744 2.939730 0.337246 C 5.900845 4.452591 0.000000 -0.441975 C 7.230415 5.133603 0.000000 0.368153 N 7.447207 1.356017 4.574989 -0.342570 N 8.631618 0.518550 7.471112 -0.343597 N -4.303869 6.853640 5.297755 -0.352681 N -1.939207 5.181585 6.748346 -0.335679 N 2.529447 -3.670653 8.584292 -0.345126 N 3.713849 -0.743809 7.861526 -0.343647 N 0.613890 8.115985 3.461809 -0.352336 N 2.978562 10.208269 4.184575 -0.344925 N -2.388281 2.314864 10.932921 -0.340689 N -1.203908 0.225487 8.759563 -0.319161 N 5.531647 5.894835 3.286538 -0.314115 N 7.896290 5.474606 1.113180 -0.340506 N -2.388281 8.310827 7.471112 -0.356206 N -1.203908 7.473304 4.574989 -0.334476 N 5.531647 -0.101128 6.748346 -0.341149 N 7.896290 -1.773211 5.297755 -0.343628 N 7.447207 3.284081 3.461809 -0.344480 N 8.631618 6.210938 4.184575 -0.345291 N -4.303869 1.161252 8.584292 -0.348800 N -1.939207 3.253521 7.861526 -0.349139 N 2.529447 9.269553 1.113180 -0.345551 N 3.713849 7.180218 3.286538 -0.316869 N 0.613890 -1.059895 8.759563 -0.314884 N 2.978562 -1.480083 10.932921 -0.339418 H 7.751500 0.105112 2.681101 0.092665 H 7.350699 0.388513 9.365000 0.095759 H 0.095413 4.778685 5.777551 0.085086 H 2.833867 -4.685197 10.614542 0.083736 H 2.432919 0.961356 7.027213 0.088700 H -0.444230 8.064640 1.431559 0.090539 H 5.013193 9.568993 5.018888 0.093010 H -2.083912 4.580522 10.796438 0.103582 H -2.484705 -1.349642 7.699988 0.109147 H 4.473590 4.162130 4.346113 0.107304 H 9.930775 6.516782 1.249663 0.099175 H -2.484705 7.343232 2.681101 0.094770 H 4.473590 1.682834 5.777551 0.087932 H 9.930775 -2.176092 6.268550 0.091764 H 7.751500 2.269359 1.431559 0.097660 H 7.350699 7.916119 5.018888 0.079800 H -5.361864 1.110084 10.614542 0.095850 H 0.095413 2.614230 7.027213 0.081515 H 2.833867 11.535074 1.249663 0.097687 H 2.432919 5.605109 4.346113 0.107187 H -0.444230 -2.792481 7.699988 0.119329 H 5.013193 -0.437910 10.796438 0.093749 H 7.556057 4.490619 5.836818 0.145893 H 7.702410 2.893253 6.781714 0.142935 H 6.036318 3.474320 6.187962 0.115265 H -3.596168 1.961166 5.988358 0.145888 H 9.980842 0.733501 5.230417 0.139551 H -3.245734 0.137067 6.112914 0.119825 H -3.363023 5.212499 3.048145 0.113575 H 9.959893 4.073031 3.397241 0.131393 H -3.457978 4.308323 4.672803 0.134321 H -4.550782 3.777290 8.312894 0.131667 H -4.483457 5.450047 7.498818 0.148293 H -3.784386 5.218121 9.208521 0.125908 H -2.216315 9.797321 5.247884 0.138218 H 2.724622 -2.498725 6.175916 0.124503 H 1.115327 -3.395269 5.907890 0.113095 H 6.843952 -2.108060 7.809487 0.134397 H 5.281329 -3.116989 7.884053 0.151938 H 5.767021 -2.045174 9.326573 0.127777 H 1.578381 8.761621 5.911865 0.138864 H 1.434088 6.913667 6.083281 0.116207 H 0.126561 8.020806 6.811468 0.147780 H 0.502758 10.740441 3.432175 0.139613 H 6.039868 -1.462353 3.021283 0.122874 H 5.227659 -1.787265 4.664612 0.144103 H 3.107221 6.546402 0.529788 0.108883 H -2.746058 -0.282539 10.971348 0.131171 H 1.262322 6.794271 0.544966 0.132263 H 1.127171 2.016764 9.047465 0.115368 H 1.802580 0.767835 10.251352 0.145281 H 0.209230 1.654574 10.625986 0.144498 H -0.217397 -0.307445 10.116557 0.094342 H 5.062688 8.760189 1.584665 0.142126 H 6.588815 7.694299 1.605384 0.147224 H 6.240651 8.848945 3.023451 0.118383 H 4.700342 6.647260 1.929544 0.081467 H 1.131496 -3.625485 11.921183 0.136880 H 0.352277 -2.103994 11.184082 0.119333 H 5.368701 4.658114 0.986937 0.120551 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 7.376690 0.000057 6.023051 0.641435 116.558405 0.21982855E+04 0.72676315E+05 19.088351 15.109682 0.520072 1.996253 0.994961 50.416052 139.336052 0.475707 0.389455 -1.153974 -0.006003 0.003004 -0.001652 0.006913 -0.027863 0.006352 0.008626 0.013564 0.058319 -0.040315 0.018912 0.021403 23.903405 23.989617 4.673527 -0.125424 27.105554 -0.137728 20.615045 0.000177 2 Zn -2.458816 6.954839 6.023051 0.670422 118.576412 0.21533584E+04 0.70861137E+05 19.369905 14.970543 0.469196 1.989649 0.994436 49.778256 137.486684 0.476897 0.390292 -1.152758 -0.010804 0.006128 0.009028 0.015355 -0.033579 -0.005651 -0.002951 0.023562 0.073107 -0.048215 0.021128 0.027087 24.745342 24.585621 4.995341 0.430532 28.567799 0.515684 21.082607 0.010870 3 Zn 2.458937 -1.738610 9.034576 0.645440 113.754802 0.21781718E+04 0.71789126E+05 18.683039 14.961014 0.569262 2.014330 0.994431 50.093515 137.873390 0.482257 0.385355 -1.157949 0.005360 -0.007954 0.002590 0.009935 0.007698 0.021583 -0.028836 0.013790 -0.028146 -0.043269 0.013508 0.029761 23.203564 23.192959 -2.225732 -4.373659 21.645523 3.015604 24.772211 0.012485 4 Zn 2.458937 8.693506 3.011525 0.642725 114.984479 0.21866313E+04 0.72150013E+05 18.833511 14.992613 0.564526 2.011842 0.994509 50.201653 138.326089 0.481543 0.385488 -1.157654 -0.000533 0.000577 -0.002104 0.002246 0.011672 0.024474 -0.011149 -0.008691 -0.029838 -0.035433 0.014403 0.021030 23.541630 23.759512 -2.429168 -4.325151 21.927392 3.104755 24.937988 0.008380 5 Zn -2.458816 1.738781 9.034576 0.643861 114.655316 0.21821800E+04 0.71969196E+05 18.800477 14.982859 0.560722 2.011051 0.994425 50.176084 138.240182 0.481415 0.385771 -1.157397 -0.001316 0.011822 -0.001151 0.011950 0.003292 -0.020784 0.025536 0.006889 -0.050337 -0.040800 0.012068 0.028732 23.450390 23.503172 -2.239401 4.182013 21.871875 -3.319389 24.976121 0.008066 6 Zn 7.376690 5.216115 3.011525 0.637733 115.832096 0.22047615E+04 0.72933436E+05 18.999568 15.129010 0.549444 2.003611 0.995153 50.502040 139.548616 0.475609 0.389306 -1.154253 0.002221 0.002091 -0.001669 0.003477 0.005210 -0.027702 0.020091 -0.020974 -0.043688 -0.043122 0.013041 0.030081 23.756065 23.894358 -2.468041 4.563098 22.023877 -3.205669 25.349961 0.012606 7 C 7.620105 1.087898 3.243533 -0.075200 37.516972 0.47736553E+03 0.11487575E+05 9.652643 7.166650 0.203517 2.008544 0.999852 30.742113 89.396653 0.630836 0.403471 -1.072706 -0.011393 -0.004947 0.102919 0.103666 -0.004510 -0.015440 0.024864 -0.054894 0.096860 -0.046614 -0.004665 0.051279 11.467987 4.794917 -0.394339 -0.455051 17.804356 -0.074246 11.804689 0.000146 8 C 8.321217 0.592213 8.802568 -0.075506 37.361879 0.47813859E+03 0.11516262E+05 9.632879 7.182695 0.181409 2.002147 0.999890 30.796155 89.731111 0.628487 0.404625 -1.071435 -0.002137 -0.014144 -0.104025 0.105004 0.013075 -0.026473 0.005173 0.052168 0.089922 -0.046042 -0.002726 0.048767 11.390401 16.429572 3.696635 -0.132831 5.937503 0.473573 11.804127 0.000029 9 C -5.322235 7.719583 5.593727 -0.155214 48.044115 0.74221958E+03 0.19941403E+05 11.536305 9.156631 0.119203 1.912022 0.999607 36.260068 111.351556 0.538161 0.423614 -1.059902 0.083848 -0.149731 -0.091256 0.194364 -0.015243 0.011287 -0.070205 0.158041 -0.143209 -0.121796 0.014897 0.106899 13.429498 18.262030 0.563714 4.879195 11.810109 3.850603 10.216354 0.622575 10 C -0.783340 4.510098 6.452374 -0.071413 38.125868 0.48311957E+03 0.11689971E+05 9.834371 7.261722 0.157011 1.994644 0.999910 31.029294 91.217876 0.618431 0.409313 -1.066201 -0.073612 0.075382 0.010344 0.105869 -0.014480 -0.038032 -0.010569 0.026564 -0.047417 -0.046428 0.000521 0.045906 11.720312 12.247363 0.503730 -4.035796 13.173476 -5.050152 9.740097 -0.000112 11 C 2.702358 -4.689659 9.482209 -0.113876 41.040407 0.52129625E+03 0.12936355E+05 10.430662 7.605753 -0.089509 1.903359 0.999654 33.036116 100.377595 0.593127 0.416132 -1.055199 -0.014991 0.106482 -0.043150 0.115866 -0.001518 0.018377 -0.023696 -0.000912 0.173804 -0.036869 -0.030551 0.067420 12.441255 5.168199 -0.208171 0.703194 12.859673 2.887257 19.295894 -0.004720 12 C 3.403439 0.372427 7.132015 -0.077083 37.639980 0.48129779E+03 0.11616984E+05 9.687845 7.209354 0.196999 2.005390 0.999894 30.944455 90.399428 0.626638 0.404958 -1.070705 -0.001729 -0.081658 0.063607 0.103523 -0.030433 0.003212 -0.033786 0.005944 -0.058351 -0.046811 -0.003558 0.050369 11.466350 16.552710 -1.987928 -3.202527 9.986707 -2.777785 7.859631 0.001605 13 C -0.404488 7.939325 2.563892 -0.084819 38.052346 0.48488707E+03 0.11717507E+05 9.742642 7.221151 0.208922 2.006201 0.999829 31.040432 90.534824 0.628504 0.403277 -1.072539 0.089206 0.024555 0.048135 0.104296 0.009643 0.024760 -0.007951 0.050807 0.123361 -0.049588 -0.004164 0.053752 11.591975 12.743428 2.562376 -2.378799 5.670005 -1.366752 16.362492 0.000098 14 C 4.134439 10.287699 4.914086 -0.079649 37.644128 0.48000313E+03 0.11571316E+05 9.681883 7.189640 0.199651 2.006420 0.999869 30.866339 89.946905 0.629167 0.403833 -1.072063 -0.076518 -0.026559 -0.064267 0.103395 -0.025603 0.034659 0.009339 0.039178 -0.052355 -0.048293 -0.004261 0.052554 11.500161 11.987092 -3.666725 1.523222 14.612482 3.993289 7.900910 0.001732 15 C -2.215364 3.601989 11.366460 -0.068728 36.505166 0.46399514E+03 0.11100977E+05 9.495950 7.054667 0.230264 2.023895 0.999890 30.463773 88.699040 0.636484 0.402227 -1.072164 -0.021248 -0.087005 -0.056956 0.106138 0.014537 0.001169 0.002266 -0.073229 -0.016144 -0.036720 -0.005490 0.042211 11.175820 4.681486 0.575770 -0.068091 13.173107 -2.637521 15.672867 -0.000039 16 C -1.514326 -0.964412 8.157620 -0.036539 34.901677 0.44843006E+03 0.10606704E+05 9.212381 6.952638 0.291121 2.053603 0.999839 29.417616 84.363489 0.640597 0.404237 -1.073933 0.000309 0.079720 0.027383 0.084292 0.019367 0.007245 0.015135 -0.007436 -0.002057 -0.020605 -0.008470 0.029075 10.856721 15.634660 -1.552796 3.355284 9.994177 2.245116 6.941327 0.058284 17 C 4.513277 5.205552 3.888481 -0.034225 34.917193 0.44835421E+03 0.10611878E+05 9.226923 6.967102 0.272433 2.048565 0.999864 29.468120 84.729367 0.637413 0.405989 -1.072023 0.081792 0.027614 -0.024655 0.089779 0.013209 -0.008334 -0.011129 -0.019292 -0.003957 -0.016307 -0.008055 0.024362 10.874263 11.584769 -2.849585 -1.119158 14.033502 -3.929238 7.004519 0.054862 18 C 9.052161 6.066663 0.679641 -0.067309 36.800880 0.47016661E+03 0.11269530E+05 9.527068 7.114433 0.210975 2.014929 0.999877 30.476633 88.400128 0.632983 0.403701 -1.072734 -0.075108 -0.048075 0.059243 0.107061 0.037357 0.003176 0.001025 0.040722 -0.006605 -0.041459 -0.002417 0.043876 11.244877 11.894705 3.100439 2.265400 6.015345 0.880768 15.824580 -0.000129 19 C -2.215364 8.042732 8.802568 -0.133043 46.984297 0.72242687E+03 0.19283266E+05 11.397638 9.057175 0.140318 1.925252 0.999670 35.676473 109.282736 0.538885 0.425817 -1.058289 -0.039949 0.093238 -0.141956 0.174473 0.033229 0.005152 0.066208 0.044731 0.199083 -0.094410 -0.004101 0.098511 13.246531 5.943599 -0.029183 0.412028 18.346230 3.599514 15.449765 0.670833 20 C -1.514326 7.546943 3.243533 -0.068616 37.515378 0.47481695E+03 0.11415449E+05 9.677175 7.160376 0.186703 2.005616 0.999868 30.640969 89.174830 0.629162 0.404927 -1.071319 -0.005312 -0.010019 0.105718 0.106325 0.009990 0.023619 -0.007447 0.051339 0.078421 -0.042862 -0.001078 0.043940 11.534860 16.714024 3.858420 0.126255 6.055883 -0.413277 11.834672 -0.000136 21 C 4.513277 0.764809 6.452374 -0.074878 37.721920 0.48021018E+03 0.11585909E+05 9.715188 7.209952 0.172789 1.998657 0.999891 30.903718 90.305667 0.625378 0.405943 -1.069895 0.094185 -0.048853 0.006621 0.106307 -0.022287 0.003263 -0.038866 -0.000370 -0.049694 -0.047061 -0.000190 0.047251 11.517819 12.550027 0.663078 -3.287697 12.469518 -5.376085 9.533913 0.000047 22 C 9.052161 -2.444692 5.593727 -0.070603 37.310150 0.47538554E+03 0.11433157E+05 9.626199 7.158215 0.193972 2.006924 0.999883 30.707252 89.399319 0.630073 0.404199 -1.071743 -0.076197 0.069439 -0.008026 0.103402 -0.015115 0.036364 0.008245 0.038234 -0.057027 -0.044759 -0.005056 0.049815 11.426015 11.871378 0.392173 3.863946 12.884274 4.893913 9.522394 -0.000094 23 C 7.620105 2.265058 2.563892 -0.075079 37.242910 0.47542211E+03 0.11427536E+05 9.605035 7.149258 0.220039 2.015062 0.999870 30.663595 89.075595 0.632061 0.403157 -1.073066 -0.009866 0.092255 0.047317 0.104150 -0.009073 -0.010717 0.020370 -0.049780 0.114455 -0.046220 -0.003743 0.049962 11.395621 4.774493 -0.195911 -0.575393 13.355683 -2.611084 16.056688 -0.000035 24 C 8.321217 7.327188 4.914086 -0.117464 41.496710 0.52702168E+03 0.13123530E+05 10.523997 7.661214 -0.130228 1.888778 0.999577 33.301207 101.593111 0.588960 0.417636 -1.053498 -0.007954 -0.086059 -0.073530 0.113473 -0.051104 -0.021155 0.015330 0.013175 -0.069062 -0.040565 -0.029726 0.070291 12.573497 19.017176 -3.375975 3.068685 10.709299 2.413545 7.994015 -0.001316 25 C -5.322235 0.984609 9.482209 -0.073221 37.146893 0.47608649E+03 0.11450878E+05 9.582273 7.158230 0.196620 2.006983 0.999875 30.723556 89.364583 0.630952 0.403605 -1.072451 0.090813 0.022636 -0.046257 0.104398 0.010724 -0.022272 0.006217 0.041826 0.115302 -0.044424 -0.004523 0.048948 11.323830 12.428804 2.474450 2.201975 5.546719 1.384985 15.995968 -0.000117 26 C -0.783340 3.332938 7.132015 -0.085875 38.478714 0.48980672E+03 0.11883063E+05 9.846537 7.280006 0.182384 1.996130 0.999854 31.307558 91.916616 0.622204 0.405761 -1.069383 -0.076253 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-0.817979 2.048461 -0.138295 2.737330 0.000322 128 H 1.127171 2.016764 9.047465 0.115368 2.164888 0.19749358E+02 0.23854818E+03 2.587363 2.449195 -1.249086 2.201187 0.999104 4.384367 12.811835 0.445203 1.139004 -0.743588 0.001078 0.017035 -0.017763 0.024635 0.006302 0.002585 0.000145 -0.010258 0.015217 -0.010985 0.004260 0.006725 2.658532 2.263653 0.121402 -0.229963 2.974402 -0.862950 2.737541 0.009017 129 H 1.802580 0.767835 10.251352 0.145281 1.795506 0.15634439E+02 0.18070373E+03 2.400509 2.269123 -1.461942 2.143351 0.997224 4.298785 12.877424 0.429098 1.234994 -0.718320 0.028756 -0.008738 0.014696 0.033455 0.001194 0.009738 0.004444 0.008550 0.000128 -0.009443 -0.003488 0.012931 2.495787 3.089978 -0.582683 0.526325 2.159491 -0.256827 2.237893 -0.000560 130 H 0.209230 1.654574 10.625986 0.144498 1.577140 0.13565083E+02 0.15151182E+03 2.210689 2.120673 -1.374578 2.186885 0.997501 4.163033 12.310427 0.441088 1.243244 -0.716211 -0.017410 0.015589 0.025718 0.034750 0.003890 -0.006132 0.010805 -0.000326 0.020201 -0.014287 0.000043 0.014244 2.276890 2.247577 -0.392147 -0.550614 2.030185 0.441877 2.552909 0.001368 131 H -0.217397 -0.307445 10.116557 0.094342 1.597841 0.14889937E+02 0.17265320E+03 2.295106 2.258964 -1.850375 1.938778 0.992550 5.165829 16.300035 0.411024 1.285160 -0.700326 -0.012530 -0.014204 0.020613 0.027994 0.007638 0.001429 0.003994 -0.002693 -0.008159 -0.007044 -0.003295 0.010339 2.353564 2.069643 -0.102312 -0.097274 2.076847 -0.198265 2.914203 0.124145 132 H 5.062688 8.760189 1.584665 0.142126 1.712727 0.14862946E+02 0.16978589E+03 2.330855 2.215082 -1.451018 2.146627 0.997319 4.290128 12.815524 0.433115 1.237958 -0.717218 -0.017727 0.019748 -0.020405 0.033475 0.001439 0.003529 -0.011646 -0.003100 0.010180 -0.011561 -0.002028 0.013588 2.415959 2.492609 -0.578132 0.540828 2.321024 -0.481275 2.434245 0.000247 133 H 6.588815 7.694299 1.605384 0.147224 1.668028 0.14387100E+02 0.16310469E+03 2.299035 2.187428 -1.390776 2.179562 0.997560 4.212127 12.556401 0.433199 1.247170 -0.715512 0.025794 -0.010264 -0.019739 0.034063 0.001938 -0.011402 -0.000918 0.002238 0.012511 -0.010215 -0.003298 0.013513 2.382308 2.704886 -0.506069 -0.614654 2.086172 0.329637 2.355867 0.000208 134 H 6.240651 8.848945 3.023451 0.118383 2.119238 0.19283607E+02 0.23161684E+03 2.556638 2.425009 -1.230043 2.213860 0.999117 4.336337 12.650174 0.445918 1.143588 -0.742585 0.010144 0.012054 0.020324 0.025715 0.008327 0.000090 -0.000118 -0.005257 0.019892 -0.012049 0.005415 0.006633 2.623831 2.454174 0.261676 0.481907 2.679962 0.708272 2.737355 0.009226 135 H 4.700342 6.647260 1.929544 0.081467 1.686450 0.15749896E+02 0.18484439E+03 2.352550 2.298961 -1.841207 1.927305 0.993589 5.339649 16.842636 0.414725 1.258394 -0.705399 -0.009795 -0.013952 -0.017007 0.024080 0.007088 -0.003071 -0.004321 -0.002721 -0.010954 -0.005851 -0.005107 0.010958 2.424271 2.167084 -0.098533 0.172861 2.081505 0.174998 3.024224 0.129039 136 H 1.131496 -3.625485 11.921183 0.136880 2.037775 0.18449035E+02 0.21987701E+03 2.528975 2.402004 -1.309237 2.195159 0.998520 4.247542 12.476354 0.438223 1.172749 -0.735503 0.005746 -0.028467 -0.005406 0.029540 0.000328 0.000190 0.001200 -0.004185 -0.032887 -0.011042 0.003364 0.007678 2.598292 1.984263 -0.268625 -0.052175 3.523660 0.201950 2.286952 -0.000004 137 H 0.352277 -2.103994 11.184082 0.119333 1.960992 0.17076125E+02 0.20134693E+03 2.501665 2.329692 -1.454856 2.108061 0.998238 4.638811 13.940113 0.435824 1.191898 -0.726240 -0.012308 0.002786 -0.024583 0.027633 0.006937 0.008388 -0.005077 0.012132 0.002167 -0.014340 0.001953 0.012387 2.623096 2.494658 -0.452893 0.731965 2.215009 -0.554301 3.159622 0.008475 138 H 5.368701 4.658114 0.986937 0.120551 2.078752 0.18251072E+02 0.21871044E+03 2.597246 2.406382 -1.558498 2.065881 0.997529 4.704267 14.230277 0.429589 1.189795 -0.726894 -0.010615 -0.000665 0.027011 0.029029 0.008256 -0.007339 0.002270 0.011785 0.012563 -0.013960 0.001606 0.012355 2.735782 2.461740 -0.296921 -0.744974 2.167868 0.375038 3.577738 0.005536 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.814962 The total net atomic charge of the unit cell is -0.000002 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= 191244 The rms potential error without charges in kcal/mol is= 2.91504 The rms potential error with partial charges in kcal/mol is= 0.58996 The RRMSE value at monopole order= 0.20239 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58786 The RRMSE value at monopole order with cloud penetration is= 0.20166 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33016 The RRMSE value at dipole order= 0.11326 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33121 The RRMSE value at dipole order with cloud penetration= 0.11362 ****************************************************** 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.