120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.743700 0.000000 0.000000 }, { -4.940124 12.035692 0.000000 }, { 0.000000 0.000000 18.925100 }] Zn -1.146918 7.832708 11.887802 0.883017 Zn 4.689460 7.492820 11.083106 0.957627 Zn 2.187906 10.578049 15.741709 0.784886 Zn -0.391418 10.220830 2.425252 0.883017 Zn 5.515904 10.560718 1.620556 0.957627 Zn 8.017458 7.475489 6.279159 0.784886 Zn 7.950494 4.202984 7.037298 0.883017 Zn 2.114116 4.542872 7.841994 0.957627 Zn 4.615670 1.457643 3.183391 0.784886 Zn 7.194994 1.814862 16.499848 0.883017 Zn 1.287672 1.474974 17.304544 0.957627 Zn -1.213882 4.560203 12.645941 0.784886 H -1.184063 7.482590 8.556038 0.097850 H 0.143376 6.425856 13.349766 0.450667 H -1.276311 6.594356 13.936444 0.473966 H 4.590868 8.771612 14.197610 0.111763 H -0.354273 10.570948 18.018588 0.097850 H -1.681712 11.627682 3.887216 0.450667 H -0.262025 11.459182 4.473894 0.473966 H 5.614496 9.281926 4.735060 0.111763 H 7.987639 4.553102 10.369062 0.097850 H 6.660200 5.609836 5.575334 0.450667 H 8.079887 5.441336 4.988656 0.473966 H 2.212708 3.264080 4.727490 0.111763 H 7.157849 1.464744 0.906512 0.097850 H 8.485288 0.408010 15.037884 0.450667 H 7.065601 0.576510 14.451206 0.473966 H 1.189080 2.753766 14.190040 0.111763 C -2.031234 7.598132 8.923185 0.202737 C 1.747248 7.862918 11.014408 0.584772 C 3.768623 8.769205 13.764225 0.207717 C 1.671125 9.064080 13.353551 -0.063436 C 0.339682 9.667068 13.671492 0.559232 C 2.231783 8.387674 12.301315 -0.027934 C 7.576860 7.802739 9.101081 -0.024505 C 7.628546 8.000124 11.739240 0.611619 C 8.124870 7.835235 10.369062 -0.036205 C 6.192889 7.947167 8.531435 0.592984 C 0.492898 10.455406 18.385735 0.202737 C -3.285584 10.190620 1.551858 0.584773 C 6.436741 9.284333 4.301675 0.207717 C -3.209461 8.989458 3.891001 -0.063436 C -1.878018 8.386470 4.208942 0.559232 C -3.770119 9.665864 2.838765 -0.027934 C 2.628504 10.250799 18.563631 -0.024505 C 2.576818 10.053414 2.276690 0.611619 C 2.080494 10.218303 0.906512 -0.036205 C 4.012475 10.106371 17.993985 0.592984 C 8.834810 4.437560 10.001915 0.202737 C 5.056328 4.172774 7.910692 0.584773 C 3.034953 3.266487 5.160875 0.207717 C 5.132451 2.971612 5.571549 -0.063436 C 6.463894 2.368624 5.253608 0.559232 C 4.571793 3.648018 6.623785 -0.027934 C -0.773284 4.232953 9.824019 -0.024506 C -0.824970 4.035568 7.185860 0.611619 C -1.321294 4.200457 8.556038 -0.036205 C 0.610687 4.088525 10.393665 0.592983 C 6.310678 1.580286 0.539365 0.202737 C 10.089160 1.845072 17.373242 0.584773 C 0.366835 2.751359 14.623425 0.207717 C 10.013037 3.046234 15.034099 -0.063436 C 8.681594 3.649222 14.716158 0.559232 C 10.573695 2.369828 16.086335 -0.027934 C 4.175072 1.784893 0.361469 -0.024505 C 4.226758 1.982278 16.648410 0.611619 C 4.723082 1.817389 18.018588 -0.036205 C 2.791101 1.929321 0.931115 0.592983 N -2.252895 7.723304 10.213876 -0.324513 N 3.555853 8.220378 12.570051 -0.329642 N 2.662884 9.314422 14.263848 -0.340197 N -3.156198 7.652293 8.194568 -0.342780 N 0.714559 10.330234 0.751326 -0.324513 N 6.649511 9.833160 3.107501 -0.329642 N 7.542480 8.739116 4.801298 -0.340197 N 1.617862 10.401245 17.657118 -0.342780 N 9.056471 4.312388 8.711224 -0.324513 N 3.247723 3.815314 6.355049 -0.329642 N 4.140692 2.721270 4.661252 -0.340197 N -1.783926 4.383399 10.730532 -0.342780 N 6.089017 1.705458 18.173774 -0.324513 N 0.154065 2.202532 15.817599 -0.329642 N -0.738904 3.296576 14.123802 -0.340197 N 5.185714 1.634447 1.267982 -0.342780 O 0.534059 7.854493 10.715392 -0.561539 O 2.654814 7.442872 10.244157 -0.531461 O 0.274551 10.357917 14.718050 -0.530513 O -0.651920 9.502179 12.903133 -0.533336 O -0.791561 6.386138 13.116987 -0.661063 O -3.223149 8.107242 12.623042 -0.558224 O 6.409996 8.036232 12.021224 -0.566963 O 5.189730 8.110853 9.284654 -0.537281 O 6.115307 7.915875 7.272916 -0.549243 O -2.072395 10.199045 1.252842 -0.561539 O -4.193150 10.610666 0.781607 -0.531461 O -1.812887 7.695621 5.255500 -0.530513 O -0.886416 8.551359 3.440583 -0.533336 O -0.746775 11.667400 3.654437 -0.661063 O 1.684813 9.946296 3.160492 -0.558224 O 3.795368 10.017306 2.558674 -0.566963 O 5.015634 9.942685 18.747204 -0.537281 O 4.090057 10.137663 16.735466 -0.549243 O 6.269517 4.181199 8.209708 -0.561540 O 4.148762 4.592820 8.680943 -0.531461 O 6.529025 1.677775 4.207050 -0.530513 O 7.455496 2.533513 6.021967 -0.533336 O 7.595137 5.649554 5.808113 -0.661063 O 10.026725 3.928450 6.302058 -0.558224 O 0.393580 3.999460 6.903876 -0.566963 O 1.613846 3.924839 9.640446 -0.537280 O 0.688269 4.119817 11.652184 -0.549243 O 8.875971 1.836647 17.672258 -0.561540 O 10.996726 1.425026 18.143493 -0.531461 O 8.616463 4.340071 13.669600 -0.530513 O 7.689992 3.484333 15.484517 -0.533336 O 7.550351 0.368292 15.270663 -0.661063 O 5.118763 2.089396 15.764608 -0.558224 O 3.008208 2.018386 16.366426 -0.566963 O 1.787942 2.093007 0.177896 -0.537281 O 2.713519 1.898029 2.189634 -0.549243 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 -1.146918 7.832708 11.887802 0.883017 95.468946 0.18507819E+04 0.58753911E+05 17.211495 14.181460 0.277193 1.952427 0.997502 46.057487 125.726610 0.473485 0.407491 -1.138220 0.006857 0.013190 0.037770 0.040591 -0.053292 -0.059550 -0.065922 -0.196943 -0.111160 -0.147274 0.001589 0.145686 21.165887 27.323673 3.325052 8.417010 16.368507 1.797998 19.805480 0.000000 2 Zn 4.689460 7.492820 11.083106 0.957627 92.169869 0.15481336E+04 0.47093193E+05 17.024161 13.122473 0.289735 1.972068 0.997807 44.219132 118.922420 0.482728 0.417113 -1.129372 0.018953 -0.075940 -0.058800 0.097896 -0.030116 0.075109 -0.027188 -0.340382 -0.237589 -0.184475 -0.031993 0.216468 21.791611 33.270974 -2.015307 -9.684138 11.102725 2.854119 21.001135 0.000003 3 Zn 2.187906 10.578049 15.741709 0.784886 107.020312 0.19630149E+04 0.63178719E+05 18.414537 14.452979 0.448247 1.985253 0.997613 47.880904 131.183546 0.476910 0.399046 -1.145319 -0.003332 0.066216 -0.002254 0.066338 0.012416 0.036290 -0.042735 -0.059011 -0.373463 -0.140935 0.040570 0.100365 24.119914 13.052822 1.346079 1.578559 21.115353 10.127656 38.191568 0.000001 4 Zn -0.391418 10.220830 2.425252 0.883017 95.468952 0.18507821E+04 0.58753916E+05 17.211496 14.181461 0.277193 1.952427 0.997502 46.057488 125.726616 0.473485 0.407491 -1.138220 -0.006857 -0.013190 0.037770 0.040591 -0.053292 0.059550 0.065922 -0.196943 -0.111160 -0.147274 0.001589 0.145686 21.165888 27.323675 3.325053 -8.417011 16.368508 -1.797998 19.805482 0.000000 5 Zn 5.515904 10.560718 1.620556 0.957627 92.169859 0.15481334E+04 0.47093185E+05 17.024160 13.122472 0.289735 1.972068 0.997807 44.219130 118.922412 0.482728 0.417113 -1.129372 -0.018953 0.075940 -0.058800 0.097896 -0.030116 -0.075109 0.027188 -0.340382 -0.237589 -0.184475 -0.031993 0.216468 21.791610 33.270971 -2.015306 9.684136 11.102724 -2.854118 21.001134 0.000003 6 Zn 8.017458 7.475489 6.279159 0.784886 107.020308 0.19630148E+04 0.63178716E+05 18.414537 14.452979 0.448247 1.985253 0.997613 47.880903 131.183543 0.476910 0.399046 -1.145319 0.003332 -0.066216 -0.002254 0.066338 0.012416 -0.036290 0.042735 -0.059011 -0.373463 -0.140935 0.040570 0.100365 24.119914 13.052822 1.346079 -1.578559 21.115353 -10.127656 38.191566 0.000001 7 Zn 7.950494 4.202984 7.037298 0.883017 95.468940 0.18507819E+04 0.58753908E+05 17.211494 14.181460 0.277193 1.952427 0.997502 46.057486 125.726605 0.473485 0.407491 -1.138220 -0.006857 -0.013190 -0.037770 0.040591 -0.053292 -0.059550 -0.065922 -0.196943 -0.111160 -0.147274 0.001589 0.145686 21.165885 27.323671 3.325052 8.417010 16.368506 1.797997 19.805478 0.000000 8 Zn 2.114116 4.542872 7.841994 0.957627 92.169873 0.15481337E+04 0.47093197E+05 17.024162 13.122474 0.289735 1.972068 0.997807 44.219132 118.922422 0.482728 0.417114 -1.129372 -0.018953 0.075940 0.058800 0.097896 -0.030116 0.075109 -0.027188 -0.340382 -0.237589 -0.184475 -0.031993 0.216468 21.791612 33.270975 -2.015307 -9.684137 11.102725 2.854119 21.001135 0.000003 9 Zn 4.615670 1.457643 3.183391 0.784886 107.020306 0.19630148E+04 0.63178715E+05 18.414536 14.452979 0.448247 1.985253 0.997613 47.880903 131.183541 0.476910 0.399046 -1.145319 0.003332 -0.066216 0.002254 0.066338 0.012416 0.036290 -0.042735 -0.059011 -0.373463 -0.140935 0.040570 0.100365 24.119913 13.052821 1.346079 1.578558 21.115353 10.127655 38.191564 0.000001 10 Zn 7.194994 1.814862 16.499848 0.883017 95.468944 0.18507820E+04 0.58753912E+05 17.211495 14.181460 0.277193 1.952427 0.997502 46.057487 125.726609 0.473485 0.407491 -1.138220 0.006857 0.013190 -0.037770 0.040591 -0.053292 0.059550 0.065922 -0.196943 -0.111160 -0.147274 0.001589 0.145686 21.165886 27.323672 3.325052 -8.417010 16.368507 -1.797998 19.805478 0.000000 11 Zn 1.287672 1.474974 17.304544 0.957627 92.169862 0.15481335E+04 0.47093189E+05 17.024160 13.122473 0.289735 1.972068 0.997807 44.219132 118.922417 0.482728 0.417113 -1.129372 0.018953 -0.075940 0.058800 0.097896 -0.030116 -0.075109 0.027188 -0.340382 -0.237589 -0.184475 -0.031993 0.216468 21.791609 33.270970 -2.015306 9.684136 11.102724 -2.854119 21.001133 0.000003 12 Zn -1.213882 4.560203 12.645941 0.784886 107.020302 0.19630147E+04 0.63178712E+05 18.414536 14.452979 0.448247 1.985253 0.997613 47.880902 131.183538 0.476910 0.399046 -1.145319 -0.003332 0.066216 0.002254 0.066338 0.012416 -0.036290 0.042735 -0.059011 -0.373463 -0.140935 0.040570 0.100365 24.119912 13.052821 1.346079 -1.578558 21.115352 -10.127655 38.191564 0.000001 13 H -1.184063 7.482590 8.556038 0.097850 1.317783 0.96269463E+01 0.98497732E+02 1.962750 1.802205 -0.953886 2.429117 0.997882 3.519706 9.897840 0.473170 1.265176 -0.714488 0.050853 -0.004348 -0.022650 0.055839 -0.001338 -0.010153 0.003919 0.031844 0.025090 -0.020634 -0.000023 0.020656 2.025524 2.681967 -0.137102 -0.354557 1.580661 0.033656 1.813944 0.000001 14 H 0.143376 6.425856 13.349766 0.450667 0.615689 0.42697293E+01 0.36838708E+02 1.360838 1.345729 -1.690311 2.271938 0.995542 2.364213 6.795371 0.446330 1.590546 -0.652992 0.029259 -0.007286 0.002745 0.030277 -0.008218 0.006336 0.001396 0.024319 0.019396 -0.018338 0.003116 0.015222 1.364525 1.671110 0.093230 0.066913 1.249855 0.003015 1.172611 0.000001 15 H -1.276311 6.594356 13.936444 0.473966 0.557350 0.37503138E+01 0.31252823E+02 1.292455 1.282210 -1.293014 2.514670 0.999724 2.020968 5.666056 0.447098 1.643926 -0.649117 -0.023664 0.008070 0.027775 0.037370 -0.002817 -0.006184 0.007997 0.008215 0.049672 -0.014603 -0.005839 0.020442 1.288612 1.277367 -0.026681 -0.201393 1.194750 0.045586 1.393720 0.000001 16 H 4.590868 8.771612 14.197610 0.111763 1.298692 0.90830940E+01 0.90944405E+02 1.892783 1.712356 -0.979225 2.428999 0.997998 3.341899 9.083703 0.505334 1.210558 -0.727559 0.050462 -0.003280 0.028282 0.057940 -0.004962 0.010467 0.005993 0.025489 0.001496 -0.017838 -0.000780 0.018618 1.954470 2.530494 -0.031635 0.461313 1.479160 0.099309 1.853756 0.000001 17 H -0.354273 10.570948 18.018588 0.097850 1.317783 0.96269462E+01 0.98497728E+02 1.962750 1.802205 -0.953886 2.429117 0.997882 3.519706 9.897839 0.473170 1.265176 -0.714488 -0.050853 0.004348 -0.022650 0.055839 -0.001338 0.010153 -0.003919 0.031844 0.025090 -0.020634 -0.000023 0.020656 2.025523 2.681966 -0.137102 0.354557 1.580661 -0.033656 1.813943 0.000001 18 H -1.681712 11.627682 3.887216 0.450667 0.615689 0.42697296E+01 0.36838709E+02 1.360838 1.345729 -1.690311 2.271938 0.995542 2.364213 6.795370 0.446330 1.590545 -0.652992 -0.029259 0.007286 0.002745 0.030277 -0.008218 -0.006336 -0.001396 0.024319 0.019396 -0.018338 0.003116 0.015222 1.364525 1.671110 0.093230 -0.066913 1.249854 -0.003015 1.172611 0.000001 19 H -0.262025 11.459182 4.473894 0.473966 0.557350 0.37503138E+01 0.31252824E+02 1.292455 1.282211 -1.293014 2.514670 0.999724 2.020968 5.666057 0.447097 1.643926 -0.649117 0.023664 -0.008070 0.027775 0.037370 -0.002817 0.006184 -0.007997 0.008215 0.049672 -0.014603 -0.005839 0.020442 1.288612 1.277367 -0.026681 0.201393 1.194750 -0.045586 1.393720 0.000001 20 H 5.614496 9.281926 4.735060 0.111763 1.298691 0.90830873E+01 0.90944314E+02 1.892782 1.712355 -0.979225 2.428999 0.997998 3.341898 9.083697 0.505334 1.210557 -0.727559 -0.050462 0.003280 0.028282 0.057940 -0.004962 -0.010467 -0.005993 0.025489 0.001496 -0.017838 -0.000780 0.018618 1.954469 2.530492 -0.031635 -0.461312 1.479159 -0.099309 1.853755 0.000001 21 H 7.987639 4.553102 10.369062 0.097850 1.317783 0.96269436E+01 0.98497698E+02 1.962750 1.802205 -0.953886 2.429117 0.997882 3.519705 9.897837 0.473170 1.265176 -0.714488 -0.050853 0.004348 0.022650 0.055839 -0.001338 -0.010153 0.003919 0.031844 0.025090 -0.020634 -0.000023 0.020656 2.025524 2.681967 -0.137102 -0.354557 1.580661 0.033656 1.813943 0.000001 22 H 6.660200 5.609836 5.575334 0.450667 0.615689 0.42697296E+01 0.36838709E+02 1.360838 1.345729 -1.690311 2.271938 0.995542 2.364213 6.795370 0.446330 1.590545 -0.652992 -0.029259 0.007286 -0.002745 0.030277 -0.008218 0.006336 0.001396 0.024319 0.019396 -0.018338 0.003116 0.015222 1.364525 1.671110 0.093230 0.066913 1.249854 0.003015 1.172611 0.000001 23 H 8.079887 5.441336 4.988656 0.473966 0.557350 0.37503124E+01 0.31252805E+02 1.292454 1.282210 -1.293014 2.514670 0.999724 2.020968 5.666054 0.447098 1.643925 -0.649117 0.023664 -0.008070 -0.027775 0.037370 -0.002817 -0.006184 0.007997 0.008215 0.049672 -0.014603 -0.005839 0.020442 1.288612 1.277366 -0.026681 -0.201393 1.194749 0.045586 1.393719 0.000001 24 H 2.212708 3.264080 4.727490 0.111763 1.298691 0.90830850E+01 0.90944281E+02 1.892781 1.712354 -0.979225 2.428999 0.997998 3.341898 9.083695 0.505335 1.210556 -0.727559 -0.050462 0.003280 -0.028282 0.057940 -0.004962 0.010467 0.005993 0.025489 0.001496 -0.017838 -0.000780 0.018618 1.954468 2.530491 -0.031635 0.461312 1.479159 0.099309 1.853754 0.000001 25 H 7.157849 1.464744 0.906512 0.097850 1.317783 0.96269436E+01 0.98497699E+02 1.962750 1.802205 -0.953886 2.429117 0.997882 3.519705 9.897837 0.473170 1.265176 -0.714488 0.050853 -0.004348 0.022650 0.055839 -0.001338 0.010153 -0.003919 0.031844 0.025090 -0.020634 -0.000023 0.020656 2.025524 2.681967 -0.137102 0.354557 1.580661 -0.033656 1.813943 0.000001 26 H 8.485288 0.408010 15.037884 0.450667 0.615689 0.42697285E+01 0.36838696E+02 1.360838 1.345729 -1.690311 2.271938 0.995542 2.364213 6.795369 0.446330 1.590545 -0.652992 0.029259 -0.007286 -0.002745 0.030277 -0.008218 -0.006336 -0.001396 0.024319 0.019396 -0.018338 0.003116 0.015222 1.364525 1.671110 0.093230 -0.066913 1.249854 -0.003015 1.172611 0.000001 27 H 7.065601 0.576510 14.451206 0.473966 0.557350 0.37503124E+01 0.31252805E+02 1.292454 1.282210 -1.293014 2.514670 0.999724 2.020968 5.666054 0.447098 1.643925 -0.649117 -0.023664 0.008070 -0.027775 0.037370 -0.002817 0.006184 -0.007997 0.008215 0.049672 -0.014603 -0.005839 0.020442 1.288612 1.277366 -0.026681 0.201393 1.194749 -0.045586 1.393719 0.000001 28 H 1.189080 2.753766 14.190040 0.111763 1.298692 0.90830913E+01 0.90944364E+02 1.892782 1.712355 -0.979225 2.428999 0.997998 3.341899 9.083700 0.505334 1.210557 -0.727559 0.050462 -0.003280 -0.028282 0.057940 -0.004962 -0.010467 -0.005993 0.025489 0.001496 -0.017838 -0.000780 0.018618 1.954469 2.530493 -0.031635 -0.461312 1.479159 -0.099309 1.853755 0.000001 29 C -2.031234 7.598132 8.923185 0.202737 23.898122 0.28730418E+03 0.61509726E+04 7.406010 5.776306 0.012514 2.031854 0.999296 25.265834 71.605857 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0.020440 0.010293 -0.072876 0.191967 -0.081413 0.010728 0.070685 10.030236 6.886959 0.494021 1.329924 9.448691 6.143100 13.755057 0.000000 106 O 7.455496 2.533513 6.021967 -0.533336 34.393901 0.44699289E+03 0.10266214E+05 8.357296 6.468046 0.371187 2.174280 0.997888 26.960131 69.388427 0.759835 0.350976 -1.144839 -0.006086 -0.057044 -0.008861 0.058048 0.065029 0.058034 -0.013153 -0.010774 0.066266 -0.099316 0.021964 0.077352 10.014038 12.077939 3.005184 5.500096 8.024365 3.454138 9.939810 -0.000000 107 O 7.595137 5.649554 5.808113 -0.661063 26.725652 0.49178803E+03 0.11617555E+05 6.880675 6.638336 -0.333848 1.980923 0.990444 27.167979 71.912455 0.771609 0.336025 -1.152426 0.043097 0.033582 0.089456 0.104822 -0.019089 -0.018336 0.024437 0.097888 0.054636 -0.066923 0.009317 0.057606 7.104000 6.502121 0.634188 -0.008467 8.575829 -0.519734 6.234051 -0.000000 108 O 10.026725 3.928450 6.302058 -0.558224 33.445066 0.47382590E+03 0.11042704E+05 8.207100 6.688656 0.461100 2.195264 0.997641 27.473849 71.238493 0.742266 0.354071 -1.142283 0.041892 -0.036543 0.022126 0.059832 0.008459 0.058770 -0.010679 -0.013969 -0.223068 -0.101930 0.044442 0.057489 9.339875 13.133327 0.047601 3.905657 5.508929 0.595632 9.377370 0.000001 109 O 0.393580 3.999460 6.903876 -0.566963 40.569997 0.49911119E+03 0.11766806E+05 9.328814 6.838371 0.442350 2.185658 0.998275 27.525980 71.441389 0.739444 0.351349 -1.146176 -0.049982 -0.028791 -0.019553 0.060905 0.009809 -0.001313 -0.009412 0.031977 -0.244881 -0.082454 0.022778 0.059676 11.428393 21.665758 -0.961787 -2.580436 5.585778 0.522876 7.033642 0.000000 110 O 1.613846 3.924839 9.640446 -0.537280 37.596648 0.47674325E+03 0.11138476E+05 8.931129 6.725779 0.272453 2.142652 0.996966 27.204819 70.851546 0.736772 0.355821 -1.139778 -0.001406 -0.018727 0.044959 0.048723 0.013340 -0.078954 -0.004959 -0.047780 -0.009295 -0.092641 0.022290 0.070351 10.802003 14.485514 -0.628214 -7.039388 5.530689 0.391722 12.389805 -0.000002 111 O 0.688269 4.119817 11.652184 -0.549243 33.793250 0.48782350E+03 0.11446715E+05 8.280152 6.806475 0.490462 2.211596 0.997353 27.287719 70.891113 0.732951 0.356134 -1.141149 0.008568 -0.033439 -0.038601 0.051784 -0.001718 -0.044829 0.001305 -0.112453 0.144675 -0.094439 0.032024 0.062415 9.455662 6.895563 -0.111402 -1.067757 5.585522 -0.523641 15.885901 0.000000 112 O 8.875971 1.836647 17.672258 -0.561540 39.479110 0.51634851E+03 0.12307989E+05 9.251659 7.036805 0.319025 2.151877 0.996535 27.673577 72.819139 0.714534 0.359616 -1.136658 0.039973 0.028713 0.036725 0.061409 0.006316 0.001275 0.048365 0.046838 -0.215611 -0.093874 0.033011 0.060863 11.253439 20.500343 1.578053 -2.446584 6.058312 -0.674420 7.201662 0.000000 113 O 10.996726 1.425026 18.143493 -0.531461 37.145514 0.50339031E+03 0.11910919E+05 8.886488 6.951895 0.334962 2.158337 0.997052 27.386546 71.559043 0.719007 0.360025 -1.137499 -0.021541 0.026777 0.005489 0.034802 -0.025667 0.057116 0.033557 -0.007909 -0.179883 -0.101229 0.042023 0.059206 10.580198 14.953685 -1.685799 4.389692 6.770988 -2.554831 10.015922 0.000000 114 O 8.616463 4.340071 13.669600 -0.530513 34.350911 0.45941928E+03 0.10607267E+05 8.338398 6.565038 0.547656 2.231083 0.998137 26.879876 69.003686 0.754076 0.351801 -1.145994 -0.026179 -0.024886 0.024327 0.043549 0.030779 -0.020440 -0.010293 -0.072876 0.191967 -0.081413 0.010728 0.070685 10.030235 6.886959 0.494021 -1.329924 9.448691 -6.143100 13.755057 0.000000 115 O 7.689992 3.484333 15.484517 -0.533336 34.393905 0.44699296E+03 0.10266216E+05 8.357296 6.468047 0.371187 2.174280 0.997888 26.960132 69.388432 0.759835 0.350976 -1.144839 0.006086 0.057044 -0.008861 0.058048 0.065029 -0.058034 0.013153 -0.010774 0.066266 -0.099316 0.021964 0.077352 10.014039 12.077940 3.005184 -5.500097 8.024366 -3.454139 9.939811 -0.000000 116 O 7.550351 0.368292 15.270663 -0.661063 26.725651 0.49178802E+03 0.11617554E+05 6.880675 6.638336 -0.333848 1.980923 0.990444 27.167979 71.912452 0.771609 0.336025 -1.152426 -0.043097 -0.033582 0.089456 0.104822 -0.019089 0.018336 -0.024437 0.097888 0.054636 -0.066923 0.009317 0.057606 7.104000 6.502121 0.634188 0.008467 8.575828 0.519734 6.234051 -0.000000 117 O 5.118763 2.089396 15.764608 -0.558224 33.445066 0.47382590E+03 0.11042704E+05 8.207100 6.688656 0.461100 2.195264 0.997641 27.473848 71.238491 0.742265 0.354071 -1.142283 -0.041892 0.036543 0.022126 0.059832 0.008459 -0.058770 0.010679 -0.013969 -0.223068 -0.101930 0.044442 0.057489 9.339875 13.133327 0.047601 -3.905656 5.508929 -0.595632 9.377370 0.000001 118 O 3.008208 2.018386 16.366426 -0.566963 40.569993 0.49911114E+03 0.11766804E+05 9.328813 6.838371 0.442350 2.185658 0.998275 27.525979 71.441384 0.739444 0.351349 -1.146177 0.049982 0.028791 -0.019553 0.060905 0.009809 0.001313 0.009412 0.031976 -0.244881 -0.082454 0.022778 0.059676 11.428392 21.665757 -0.961787 2.580436 5.585778 -0.522876 7.033641 0.000000 119 O 1.787942 2.093007 0.177896 -0.537281 37.596647 0.47674324E+03 0.11138476E+05 8.931128 6.725779 0.272453 2.142652 0.996966 27.204820 70.851547 0.736772 0.355821 -1.139778 0.001406 0.018727 0.044959 0.048723 0.013340 0.078954 0.004959 -0.047780 -0.009295 -0.092641 0.022290 0.070351 10.802002 14.485513 -0.628214 7.039387 5.530689 -0.391722 12.389804 -0.000002 120 O 2.713519 1.898029 2.189634 -0.549243 33.793236 0.48782327E+03 0.11446708E+05 8.280149 6.806473 0.490462 2.211596 0.997353 27.287716 70.891097 0.732951 0.356134 -1.141150 -0.008568 0.033439 -0.038600 0.051784 -0.001718 0.044829 -0.001305 -0.112453 0.144675 -0.094439 0.032024 0.062415 9.455658 6.895560 -0.111402 1.067756 5.585521 0.523641 15.885895 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000106 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= 217648 The rms potential error without charges in kcal/mol is= 8.20105 The rms potential error with partial charges in kcal/mol is= 1.44399 The RRMSE value at monopole order= 0.17607 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.44690 The RRMSE value at monopole order with cloud penetration is= 0.17643 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82124 The RRMSE value at dipole order= 0.10014 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81896 The RRMSE value at dipole order with cloud penetration= 0.09986 ****************************************************** 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.