210 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.124800 0.000000 0.000000 }, { 5.562377 16.731944 0.000000 }, { 5.562406 1.808802 16.633877 }] Zn 14.247307 7.081155 15.439398 0.690186 Zn 8.002272 16.114431 5.370580 0.690755 Zn 13.564679 9.887886 2.946359 0.690186 Zn 8.684908 3.998020 9.511417 0.690758 Zn 8.002276 11.459591 1.194479 0.690186 Zn 14.247311 2.426315 11.263297 0.690755 Zn 8.684904 8.652860 13.687518 0.690186 Zn 13.564675 14.542726 7.122460 0.690758 Zn 11.124796 4.635186 4.158469 0.679660 Zn 11.124787 13.905560 12.475408 0.679660 H 9.739761 2.147649 2.578251 0.121187 H 8.582780 2.400716 0.412520 0.119272 H 15.948510 6.964334 12.744877 0.120155 H 17.392505 10.680766 13.947506 0.113932 H 15.119709 10.048432 14.641139 0.112955 H 12.509835 2.795314 1.856341 0.121909 H 2.542017 0.669632 2.342050 0.119401 H 6.301071 13.423070 5.545735 0.121680 H 15.981872 15.020416 9.110374 0.113883 H 18.254667 15.641626 8.406761 0.112772 H 12.509832 6.475059 6.460598 0.121186 H 13.666808 8.600741 5.974889 0.119272 H 11.863471 12.579247 2.771204 0.120155 H 15.981878 12.790703 15.840441 0.113931 H 18.254676 12.169493 16.544054 0.112957 H 9.739756 7.122724 5.738688 0.121910 H 8.582778 6.869657 7.904418 0.119402 H 10.386114 4.114841 12.205939 0.121684 H 17.392494 17.130353 11.003310 0.113885 H 15.119697 17.762687 10.309677 0.112771 H 12.509822 16.393097 14.055626 0.121187 H 13.666803 16.140030 16.221357 0.119273 H 6.301073 11.576412 3.889000 0.120153 H 4.857078 7.859980 2.686371 0.113933 H 7.129874 8.492314 1.992738 0.112955 H 9.739748 15.745432 14.777536 0.121909 H 19.707566 17.871114 14.291827 0.119402 H 15.948512 5.117676 11.088142 0.121679 H 6.267711 3.520330 7.523503 0.113883 H 3.994916 2.899120 8.227116 0.112772 H 9.739751 12.065687 10.173279 0.121186 H 8.582775 9.940005 10.658988 0.119273 H 10.386112 5.961499 13.862673 0.120153 H 6.267705 5.750043 0.793436 0.113931 H 3.994907 6.371253 0.089823 0.112957 H 12.509827 11.418022 10.895189 0.121910 H 13.666805 11.671089 8.729459 0.119403 H 11.863469 14.425905 4.427938 0.121682 H 4.857089 1.410393 5.630567 0.113885 H 7.129886 0.778059 6.324200 0.112771 C 9.543963 2.973259 2.154087 0.000648 C 8.906511 3.111867 0.951458 0.008662 C 9.379313 5.022784 1.708133 0.257324 C 15.406734 6.184897 12.778144 -0.015696 C 17.187813 7.859336 15.009912 0.253823 C 17.141086 9.836028 14.303471 -0.013947 C 15.883984 9.486103 14.686050 0.010455 C 12.705632 2.462888 2.722966 -0.000356 C 2.218285 1.282290 2.990771 0.008986 C 12.870280 2.241110 4.808688 0.257202 C 6.842849 13.371882 4.767269 -0.017642 C 16.186565 15.771586 6.190630 0.252302 C 16.233291 15.282975 8.232106 -0.014716 C 17.490393 15.625484 7.842873 0.011980 C 12.705628 6.807485 5.593973 0.000648 C 13.343077 7.988083 5.326167 0.008664 C 12.870273 7.029263 3.508251 0.257323 C 12.405249 12.630435 3.549669 -0.015695 C 10.624171 10.230731 2.126308 0.253718 C 10.670893 10.719342 0.084833 -0.013934 C 11.927997 10.376833 0.474065 0.010431 C 9.543960 6.297114 6.162851 -0.000352 C 8.906510 6.158506 7.365481 0.008980 C 9.379316 4.247589 6.608806 0.257202 C 9.844335 4.894278 12.172671 -0.017654 C 11.625417 3.219839 9.940904 0.252289 C 11.578696 1.243147 10.647345 -0.014718 C 10.321592 1.593072 10.264765 0.011981 C 12.705620 15.567487 14.479790 0.000648 C 13.343072 15.428879 15.682419 0.008662 C 12.870270 13.517962 14.925744 0.257324 C 6.842849 12.355849 3.855733 -0.015672 C 5.061770 10.681410 1.623965 0.253823 C 5.108497 8.704718 2.330406 -0.013947 C 6.365599 9.054643 1.947827 0.010455 C 9.543951 16.077858 13.910911 -0.000356 C 20.031298 17.258456 13.643106 0.008985 C 9.379303 16.299636 11.825189 0.257202 C 15.406734 5.168864 11.866608 -0.017618 C 6.063018 2.769160 10.443247 0.252302 C 6.016292 3.257771 8.401771 -0.014715 C 4.759190 2.915262 8.791004 0.011980 C 9.543955 11.733261 11.039904 0.000648 C 8.906506 10.552663 11.307710 0.008663 C 9.379310 11.511483 13.125626 0.257323 C 9.844334 5.910311 13.084208 -0.015672 C 11.625412 8.310015 14.507569 0.253718 C 11.578690 7.821404 16.549044 -0.013934 C 10.321586 8.163913 16.159812 0.010431 C 12.705623 12.243632 10.471026 -0.000352 C 13.343073 12.382240 9.268396 0.008980 C 12.870267 14.293157 10.025071 0.257202 C 12.405248 13.646468 4.461206 -0.017630 C 10.624166 15.320907 6.692973 0.252289 C 10.670887 17.297599 5.986532 -0.014718 C 11.927991 16.947674 6.369112 0.011981 C 14.002786 4.721799 13.386944 0.307354 C 8.246797 13.818947 3.246933 0.307354 C 13.809200 12.183370 5.070006 0.307349 C 8.440383 6.357376 11.563871 0.307349 N 9.854343 4.201283 2.642458 -0.309644 N 8.810836 4.434768 0.656705 -0.318627 N 9.422698 6.440752 1.870646 0.469198 N 14.437764 5.865562 13.803623 -0.345691 N 15.896223 8.212574 15.142484 -0.310617 N 17.978785 8.789195 14.502745 -0.308776 N 17.680643 6.591252 15.436404 0.478963 N 12.395250 3.081152 3.890997 -0.309259 N 2.313959 1.132277 4.337782 -0.318878 N 12.826894 2.555960 6.200777 0.469011 N 7.811817 14.356830 4.338947 -0.345177 N 17.478155 15.941568 6.527466 -0.311265 N 15.395593 15.367913 7.169866 -0.308695 N 15.693736 16.058494 4.883873 0.481053 N 12.395246 6.189221 4.425942 -0.309647 N 13.438749 8.138096 3.979156 -0.318626 N 12.826886 6.714413 2.116162 0.469199 N 13.374221 11.645487 3.977992 -0.345694 N 11.915760 10.060749 1.789472 -0.310553 N 9.833197 10.634404 1.147072 -0.308723 N 10.131343 9.943823 3.433066 0.478993 N 9.854344 5.069090 5.674481 -0.309271 N 8.810839 4.835605 7.660233 -0.318878 N 9.422705 2.829621 6.446293 0.469022 N 8.875364 5.213613 11.147193 -0.345164 N 10.333828 2.866601 9.808332 -0.311268 N 12.416391 2.289980 10.448071 -0.308681 N 12.118243 4.487923 9.514411 0.481055 N 12.395240 14.339463 13.991419 -0.309644 N 13.438747 14.105978 15.977172 -0.318627 N 12.826885 12.099994 14.763231 0.469198 N 7.811819 12.675184 2.830254 -0.345693 N 6.353360 10.328172 1.491393 -0.310617 N 4.270798 9.751551 2.131132 -0.308776 N 4.568940 11.949494 1.197473 0.478963 N 9.854333 15.459594 12.742880 -0.309259 N 19.935624 17.408469 12.296095 -0.318878 N 9.422689 15.984786 10.433100 0.469011 N 14.437766 4.183916 12.294930 -0.345180 N 4.771428 2.599178 10.106411 -0.311265 N 6.853990 3.172833 9.464011 -0.308695 N 6.555847 2.482252 11.750004 0.481053 N 9.854337 12.351525 12.207935 -0.309647 N 8.810834 10.402650 12.654721 -0.318626 N 9.422697 11.826333 14.517715 0.469199 N 8.875362 6.895259 12.655885 -0.345696 N 10.333823 8.479997 14.844405 -0.310554 N 12.416386 7.906342 15.486805 -0.308723 N 12.118240 8.596923 13.200811 0.478992 N 12.395239 13.471656 10.959396 -0.309271 N 13.438744 13.705141 8.973644 -0.318878 N 12.826878 15.711125 10.187584 0.469022 N 13.374219 13.327133 5.486684 -0.345166 N 11.915755 15.674145 6.825545 -0.311268 N 9.833192 16.250766 6.185806 -0.308681 N 10.131340 14.052823 7.119466 0.481055 N 12.912557 4.075627 14.107191 0.487528 N 9.337026 14.465119 2.526686 0.487528 N 14.899432 11.537198 5.790253 0.487537 N 7.350151 7.003548 10.843624 0.487537 O 9.918864 6.894266 2.902279 -0.345535 O 8.934318 7.139273 0.979403 -0.322298 O 16.881884 5.753994 15.851918 -0.345004 O 12.473127 4.641928 15.097406 -0.337747 O 7.778459 6.408757 15.376855 -0.350244 O 12.330727 3.630574 6.540108 -0.346380 O 13.315274 1.745453 6.991551 -0.321632 O 16.492496 16.381061 4.006602 -0.346382 O 9.776454 15.510751 2.982620 -0.338345 O 14.471120 15.979565 4.708884 -0.349880 O 12.330721 5.639799 1.776831 -0.345536 O 13.315263 7.524920 1.325387 -0.322298 O 10.930105 9.621256 4.310337 -0.345007 O 15.338863 10.491566 5.334318 -0.337749 O 8.908728 10.022752 3.608054 -0.350261 O 9.918871 2.376107 5.414660 -0.346380 O 8.934328 2.131100 7.337536 -0.321641 O 11.319481 5.325181 9.098897 -0.346380 O 6.910722 6.437247 9.853410 -0.338348 O 13.340859 4.670418 9.573961 -0.349879 O 12.330719 11.646480 13.731598 -0.345535 O 13.315265 11.401473 15.654474 -0.322298 O 5.367699 12.786752 0.781959 -0.345004 O 9.776456 13.898818 1.536471 -0.337747 O 14.471124 12.131989 1.257022 -0.350244 O 9.918856 14.910172 10.093769 -0.346380 O 8.934309 16.795293 9.642326 -0.321632 O 5.757087 2.159685 12.627275 -0.346382 O 12.473129 3.029995 13.651257 -0.338345 O 7.778463 2.561181 11.924993 -0.349879 O 9.918862 12.900947 14.857046 -0.345536 O 8.934320 11.015826 15.308490 -0.322297 O 11.319478 8.919490 12.323540 -0.345006 O 6.910720 8.049180 11.299559 -0.337750 O 13.340855 8.517994 13.025823 -0.350260 O 12.330712 16.164639 11.219217 -0.346380 O 13.315255 16.409646 9.296341 -0.321641 O 10.930102 13.215565 7.534980 -0.346380 O 15.338861 12.103499 6.780467 -0.338348 O 8.908724 13.870328 7.059916 -0.349878 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 14.247307 7.081155 15.439398 0.690186 113.697308 0.22348998E+04 0.74601016E+05 19.937508 16.175949 0.398540 1.937365 0.998722 51.562829 145.783688 0.417933 0.439049 -1.113776 0.002261 0.003840 -0.008780 0.009846 0.001738 -0.011266 -0.032248 -0.125315 -0.067094 -0.056067 -0.027764 0.083831 24.027746 29.768636 -1.420956 2.683985 16.953581 3.256060 25.361021 0.000002 2 Zn 8.002272 16.114431 5.370580 0.690755 113.648904 0.22333739E+04 0.74530816E+05 19.920091 16.160757 0.403648 1.939079 0.998706 51.529125 145.627830 0.418541 0.438524 -1.114207 -0.002356 -0.007970 0.004358 0.009384 0.011039 -0.002523 -0.021584 -0.022909 0.237951 -0.055838 -0.027806 0.083644 24.008962 29.758510 -2.508100 1.703674 25.930830 2.273438 16.337546 0.000002 3 Zn 13.564679 9.887886 2.946359 0.690186 113.697390 0.22348972E+04 0.74600717E+05 19.937161 16.175648 0.398697 1.937413 0.998722 51.562369 145.780960 0.417949 0.439033 -1.113789 -0.002251 0.008313 -0.004763 0.009841 -0.011009 0.002941 -0.021150 -0.023311 0.238952 -0.056069 -0.027763 0.083832 24.027354 29.768184 2.514543 -1.702927 25.962215 2.276304 16.351664 0.000002 4 Zn 8.684908 3.998020 9.511417 0.690758 113.648421 0.22333612E+04 0.74530318E+05 19.920116 16.160777 0.403595 1.939066 0.998705 51.529092 145.627877 0.418538 0.438527 -1.114204 0.002354 -0.003472 0.008394 0.009384 -0.001316 0.011245 -0.032628 -0.124531 -0.066922 -0.055834 -0.027804 0.083639 24.008992 29.758513 1.422583 -2.677563 16.938332 3.251283 25.330132 0.000002 5 Zn 8.002276 11.459591 1.194479 0.690186 113.697312 0.22348999E+04 0.74601026E+05 19.937512 16.175953 0.398539 1.937364 0.998722 51.562840 145.783737 0.417933 0.439049 -1.113776 -0.002261 -0.003840 0.008780 0.009846 0.001738 -0.011266 -0.032248 -0.125315 -0.067095 -0.056067 -0.027765 0.083831 24.027750 29.768642 -1.420950 2.683994 16.953586 3.256060 25.361021 0.000002 6 Zn 14.247311 2.426315 11.263297 0.690755 113.648903 0.22333739E+04 0.74530820E+05 19.920094 16.160760 0.403647 1.939079 0.998706 51.529134 145.627873 0.418541 0.438524 -1.114207 0.002356 0.007970 -0.004358 0.009384 0.011039 -0.002523 -0.021584 -0.022909 0.237951 -0.055838 -0.027807 0.083644 24.008966 29.758516 -2.508109 1.703669 25.930829 2.273439 16.337552 0.000002 7 Zn 8.684904 8.652860 13.687518 0.690186 113.697382 0.22348970E+04 0.74600712E+05 19.937164 16.175651 0.398696 1.937412 0.998722 51.562375 145.780995 0.417949 0.439033 -1.113789 0.002251 -0.008313 0.004763 0.009841 -0.011009 0.002941 -0.021150 -0.023311 0.238953 -0.056069 -0.027763 0.083832 24.027357 29.768189 2.514552 -1.702922 25.962214 2.276305 16.351669 0.000002 8 Zn 13.564675 14.542726 7.122460 0.690758 113.648410 0.22333609E+04 0.74530310E+05 19.920119 16.160780 0.403594 1.939066 0.998705 51.529098 145.627913 0.418538 0.438528 -1.114204 -0.002354 0.003472 -0.008394 0.009384 -0.001316 0.011245 -0.032628 -0.124532 -0.066923 -0.055834 -0.027805 0.083639 24.008995 29.758519 1.422578 -2.677571 16.938336 3.251282 25.330131 0.000002 9 Zn 11.124796 4.635186 4.158469 0.679660 106.099638 0.22309878E+04 0.74376901E+05 19.043092 16.178432 0.463018 1.952939 0.998611 51.677002 145.624701 0.417598 0.439954 -1.114115 -0.000008 -0.000051 0.000063 0.000081 0.000291 0.000249 -0.027101 -0.139380 0.151161 -0.094885 0.020183 0.074702 21.639778 19.898189 -0.000352 -0.000351 22.276101 -2.156061 22.745043 0.000000 10 Zn 11.124787 13.905560 12.475408 0.679660 106.099633 0.22309878E+04 0.74376898E+05 19.043092 16.178432 0.463018 1.952939 0.998611 51.677002 145.624703 0.417598 0.439954 -1.114115 0.000008 0.000051 -0.000063 0.000081 0.000291 0.000249 -0.027101 -0.139380 0.151161 -0.094885 0.020183 0.074702 21.639777 19.898189 -0.000352 -0.000351 22.276100 -2.156061 22.745042 0.000000 11 H 9.739761 2.147649 2.578251 0.121187 1.216642 0.84906995E+01 0.84916427E+02 1.908654 1.723842 -1.102642 2.363844 0.995930 3.603229 10.304338 0.466633 1.312450 -0.701884 0.007246 -0.044395 0.018864 0.048778 0.004046 0.012871 0.001550 -0.031729 0.005317 -0.023565 0.007093 0.016472 2.012196 1.546797 -0.230304 0.204389 2.507770 -0.678671 1.982022 0.000001 12 H 8.582780 2.400716 0.412520 0.119272 1.170796 0.81532342E+01 0.79484156E+02 1.765119 1.620768 -0.811907 2.495578 0.999564 3.260417 8.753589 0.520011 1.208212 -0.727687 -0.013670 -0.041372 -0.023043 0.049289 0.002473 0.006885 0.002537 -0.041760 -0.011618 -0.021659 -0.001634 0.023293 1.817742 1.530071 0.310878 0.325640 1.971301 0.480562 1.951853 0.000002 13 H 15.948510 6.964334 12.744877 0.120155 1.106633 0.80631720E+01 0.80351100E+02 1.849178 1.723630 -1.255097 2.289510 0.993956 3.768391 11.089771 0.444843 1.381699 -0.686492 0.025019 0.042289 -0.008087 0.049797 0.009639 -0.009951 0.003545 -0.011667 -0.015607 -0.017529 0.003439 0.014090 1.900928 1.947324 0.573477 0.020857 2.235190 0.174738 1.520270 0.000001 14 H 17.392505 10.680766 13.947506 0.113932 1.204588 0.87252736E+01 0.86468033E+02 1.793796 1.673875 -0.875555 2.462424 0.998853 3.334448 9.010060 0.513253 1.204199 -0.728689 0.007200 0.044860 -0.017846 0.048813 -0.004535 -0.001905 -0.013769 -0.021894 -0.056188 -0.023565 -0.001643 0.025207 1.830501 1.668515 0.331992 -0.194226 2.256978 -0.306666 1.566009 -0.000001 15 H 15.119709 10.048432 14.641139 0.112955 1.188374 0.82433098E+01 0.82236960E+02 1.906218 1.716228 -1.211937 2.300687 0.995141 3.756386 10.902019 0.458207 1.339922 -0.694846 -0.033683 0.028577 -0.004725 0.044424 -0.002753 -0.002584 -0.017028 -0.013760 -0.034374 -0.020918 -0.000579 0.021497 2.023122 2.596178 -0.715923 0.018686 2.023200 0.037945 1.449988 -0.000000 16 H 12.509835 2.795314 1.856341 0.121909 1.217903 0.85040364E+01 0.85139205E+02 1.915511 1.729361 -1.120371 2.357111 0.995665 3.608233 10.346288 0.463900 1.318796 -0.700577 -0.007111 0.013857 -0.045699 0.048281 -0.013147 -0.002731 0.002963 -0.018849 0.043184 -0.023404 0.006960 0.016444 2.019865 1.551561 -0.179414 0.252547 1.849061 -0.610066 2.658973 0.000001 17 H 2.542017 0.669632 2.342050 0.119401 1.172639 0.81705760E+01 0.79725287E+02 1.770131 1.624968 -0.822161 2.491809 0.999497 3.262511 8.773862 0.517958 1.211904 -0.726860 0.013278 -0.027117 -0.038657 0.049051 -0.007382 -0.002032 0.005341 -0.016033 0.065625 -0.021835 -0.001440 0.023275 1.823083 1.534071 -0.359051 -0.275106 2.061929 0.473560 1.873249 0.000002 18 H 6.301071 13.423070 5.545735 0.121680 1.102514 0.80314730E+01 0.80001078E+02 1.849144 1.723786 -1.272384 2.283658 0.993749 3.765516 11.099165 0.443203 1.387404 -0.685403 -0.024556 -0.003612 0.042329 0.049070 0.008876 -0.010649 0.004978 0.001238 0.022747 -0.017578 0.003432 0.014146 1.900828 1.947246 -0.082628 -0.567424 1.566416 0.247429 2.188823 0.000001 19 H 15.981872 15.020416 9.110374 0.113883 1.204115 0.87216374E+01 0.86426123E+02 1.793673 1.673812 -0.879395 2.461098 0.998863 3.333918 9.009388 0.513112 1.204611 -0.728600 -0.007261 -0.012933 0.046740 0.049037 0.002282 0.004297 -0.009204 0.019695 0.068015 -0.023475 -0.001587 0.025062 1.830354 1.668431 0.157177 -0.350949 1.508118 -0.225163 2.314514 -0.000001 20 H 18.254667 15.641626 8.406761 0.112772 1.189700 0.82537698E+01 0.82376741E+02 1.908578 1.718008 -1.214331 2.299364 0.995101 3.759129 10.916361 0.457640 1.341002 -0.694627 0.033688 -0.001475 0.028898 0.044409 0.002870 0.002347 -0.013938 0.013451 0.047822 -0.020726 -0.000666 0.021392 2.025859 2.600302 0.058995 0.715495 1.466251 0.098879 2.011024 -0.000000 21 H 12.509832 6.475059 6.460598 0.121186 1.216637 0.84906614E+01 0.84915982E+02 1.908652 1.723841 -1.102639 2.363846 0.995930 3.603225 10.304335 0.466631 1.312454 -0.701883 -0.007245 -0.013955 0.046175 0.048779 0.013233 0.002631 0.002932 -0.019010 0.043471 -0.023565 0.007094 0.016471 2.012195 1.546795 0.178293 -0.251047 1.842290 -0.606305 2.647499 0.000001 22 H 13.666808 8.600741 5.974889 0.119272 1.170799 0.81532480E+01 0.79484288E+02 1.765118 1.620767 -0.811934 2.495566 0.999564 3.260414 8.753568 0.520012 1.208208 -0.727687 0.013670 0.027380 0.038638 0.049289 0.007112 0.001714 0.005346 -0.015927 0.065876 -0.021659 -0.001634 0.023292 1.817742 1.530070 0.357340 0.273854 2.055374 0.471422 1.867781 0.000002 23 H 11.863471 12.579247 2.771204 0.120155 1.106637 0.80632071E+01 0.80351554E+02 1.849183 1.723635 -1.255107 2.289505 0.993956 3.768400 11.089812 0.444842 1.381700 -0.686492 -0.025020 0.003468 -0.042915 0.049797 -0.008850 0.010658 0.004928 0.001048 0.022540 -0.017529 0.003439 0.014090 1.900934 1.947331 0.082730 0.567865 1.566188 0.247488 2.189281 0.000001 24 H 15.981878 12.790703 15.840441 0.113931 1.204599 0.87253734E+01 0.86469302E+02 1.793809 1.673887 -0.875534 2.462431 0.998853 3.334467 9.010137 0.513250 1.204202 -0.728688 -0.007200 0.012893 -0.046529 0.048816 -0.002382 -0.004303 -0.009252 0.019649 0.068447 -0.023564 -0.001644 0.025209 1.830514 1.668529 -0.157200 0.351047 1.508179 -0.225241 2.314835 -0.000001 25 H 18.254676 12.169493 16.544054 0.112957 1.188380 0.82433601E+01 0.82237603E+02 1.906224 1.716232 -1.211946 2.300681 0.995141 3.756404 10.902087 0.458206 1.339921 -0.694846 0.033682 0.001609 -0.028921 0.044424 -0.002866 -0.002458 -0.014041 0.013688 0.047962 -0.020917 -0.000578 0.021495 2.023128 2.596184 -0.058817 -0.713751 1.464846 0.098662 2.008353 -0.000000 26 H 9.739756 7.122724 5.738688 0.121910 1.217903 0.85040382E+01 0.85139271E+02 1.915516 1.729364 -1.120367 2.357114 0.995665 3.608236 10.346317 0.463898 1.318800 -0.700576 0.007110 0.043934 -0.018715 0.048280 -0.004135 -0.012775 0.001586 -0.031511 0.005194 -0.023404 0.006961 0.016444 2.019871 1.551563 0.231672 -0.205664 2.518389 -0.682854 1.989660 0.000001 27 H 8.582778 6.869657 7.904418 0.119402 1.172630 0.81704977E+01 0.79724319E+02 1.770120 1.624959 -0.822156 2.491813 0.999497 3.262496 8.773806 0.517960 1.211903 -0.726861 -0.013278 0.041363 0.022778 0.049051 -0.002818 -0.007119 0.002551 -0.041686 -0.011336 -0.021835 -0.001440 0.023275 1.823072 1.534063 -0.312305 -0.327204 1.977229 0.482764 1.957924 0.000002 28 H 10.386114 4.114841 12.205939 0.121684 1.102524 0.80315788E+01 0.80002437E+02 1.849159 1.723800 -1.272412 2.283645 0.993749 3.765535 11.099261 0.443200 1.387407 -0.685402 0.024556 -0.041690 0.008168 0.049069 -0.009626 0.009974 0.003572 -0.011683 -0.016019 -0.017577 0.003432 0.014146 1.900844 1.947264 -0.573038 -0.020804 2.234750 0.174758 1.520519 0.000001 29 H 17.392494 17.130353 11.003310 0.113885 1.204117 0.87216619E+01 0.86426407E+02 1.793674 1.673813 -0.879436 2.461078 0.998864 3.333916 9.009378 0.513113 1.204609 -0.728600 0.007262 -0.045068 0.017910 0.049037 0.004520 0.001804 -0.013703 -0.021667 -0.056077 -0.023476 -0.001586 0.025062 1.830355 1.668433 -0.331901 0.194195 2.256693 -0.306563 1.565940 -0.000001 30 H 15.119697 17.762687 10.309677 0.112771 1.189700 0.82537705E+01 0.82376715E+02 1.908574 1.718006 -1.214329 2.299365 0.995101 3.759128 10.916341 0.457642 1.340998 -0.694628 -0.033688 -0.028570 0.004590 0.044410 0.002644 0.002599 -0.016905 -0.013831 -0.034025 -0.020726 -0.000666 0.021393 2.025855 2.600293 0.717677 -0.018699 2.025909 0.038020 1.451362 -0.000000 31 H 12.509822 16.393097 14.055626 0.121187 1.216642 0.84907009E+01 0.84916444E+02 1.908654 1.723842 -1.102642 2.363844 0.995930 3.603229 10.304338 0.466633 1.312450 -0.701884 -0.007246 0.044395 -0.018864 0.048778 0.004046 0.012871 0.001550 -0.031729 0.005317 -0.023565 0.007093 0.016472 2.012196 1.546797 -0.230304 0.204389 2.507771 -0.678671 1.982022 0.000001 32 H 13.666803 16.140030 16.221357 0.119273 1.170795 0.81532220E+01 0.79484007E+02 1.765117 1.620766 -0.811906 2.495579 0.999564 3.260415 8.753582 0.520011 1.208211 -0.727687 0.013670 0.041372 0.023043 0.049289 0.002473 0.006885 0.002537 -0.041760 -0.011618 -0.021659 -0.001634 0.023293 1.817740 1.530069 0.310878 0.325640 1.971299 0.480561 1.951851 0.000002 33 H 6.301073 11.576412 3.889000 0.120153 1.106649 0.80633032E+01 0.80352724E+02 1.849194 1.723643 -1.255106 2.289504 0.993956 3.768415 11.089859 0.444842 1.381697 -0.686492 -0.025019 -0.042289 0.008087 0.049797 0.009639 -0.009951 0.003545 -0.011667 -0.015607 -0.017530 0.003439 0.014090 1.900947 1.947343 0.573490 0.020857 2.235216 0.174740 1.520280 0.000001 34 H 4.857078 7.859980 2.686371 0.113933 1.204588 0.87252718E+01 0.86468009E+02 1.793795 1.673875 -0.875555 2.462424 0.998853 3.334448 9.010059 0.513253 1.204199 -0.728689 -0.007200 -0.044860 0.017846 0.048813 -0.004535 -0.001905 -0.013769 -0.021894 -0.056188 -0.023565 -0.001643 0.025207 1.830500 1.668515 0.331992 -0.194226 2.256977 -0.306666 1.566009 -0.000002 35 H 7.129874 8.492314 1.992738 0.112955 1.188374 0.82433091E+01 0.82236951E+02 1.906217 1.716227 -1.211936 2.300687 0.995141 3.756386 10.902018 0.458207 1.339921 -0.694846 0.033683 -0.028577 0.004725 0.044424 -0.002753 -0.002584 -0.017028 -0.013760 -0.034374 -0.020918 -0.000579 0.021497 2.023121 2.596177 -0.715923 0.018686 2.023199 0.037945 1.449987 -0.000000 36 H 9.739748 15.745432 14.777536 0.121909 1.217903 0.85040368E+01 0.85139208E+02 1.915511 1.729361 -1.120371 2.357111 0.995665 3.608233 10.346287 0.463900 1.318795 -0.700577 0.007111 -0.013857 0.045699 0.048281 -0.013147 -0.002730 0.002963 -0.018849 0.043184 -0.023404 0.006960 0.016444 2.019865 1.551561 -0.179414 0.252547 1.849061 -0.610066 2.658973 0.000001 37 H 19.707566 17.871114 14.291827 0.119402 1.172638 0.81705673E+01 0.79725176E+02 1.770129 1.624966 -0.822160 2.491810 0.999497 3.262510 8.773856 0.517959 1.211903 -0.726861 -0.013278 0.027117 0.038657 0.049051 -0.007382 -0.002032 0.005341 -0.016033 0.065625 -0.021835 -0.001440 0.023275 1.823081 1.534069 -0.359051 -0.275105 2.061927 0.473559 1.873246 0.000002 38 H 15.948512 5.117676 11.088142 0.121679 1.102530 0.80316058E+01 0.80002719E+02 1.849160 1.723799 -1.272393 2.283652 0.993749 3.765540 11.099252 0.443202 1.387401 -0.685403 0.024556 0.003612 -0.042329 0.049070 0.008876 -0.010649 0.004978 0.001238 0.022747 -0.017579 0.003432 0.014147 1.900846 1.947265 -0.082630 -0.567436 1.566426 0.247433 2.188848 0.000001 39 H 6.267711 3.520330 7.523503 0.113883 1.204114 0.87216333E+01 0.86426073E+02 1.793673 1.673812 -0.879395 2.461098 0.998863 3.333917 9.009385 0.513112 1.204611 -0.728600 0.007261 0.012933 -0.046740 0.049037 0.002282 0.004297 -0.009204 0.019695 0.068015 -0.023475 -0.001587 0.025062 1.830354 1.668431 0.157177 -0.350949 1.508118 -0.225163 2.314513 -0.000001 40 H 3.994916 2.899120 8.227116 0.112772 1.189699 0.82537646E+01 0.82376676E+02 1.908577 1.718008 -1.214330 2.299364 0.995101 3.759128 10.916357 0.457641 1.341002 -0.694627 -0.033688 0.001475 -0.028898 0.044409 0.002870 0.002347 -0.013938 0.013451 0.047822 -0.020726 -0.000666 0.021392 2.025858 2.600301 0.058995 0.715494 1.466251 0.098879 2.011023 -0.000000 41 H 9.739751 12.065687 10.173279 0.121186 1.216636 0.84906565E+01 0.84915925E+02 1.908652 1.723841 -1.102639 2.363846 0.995930 3.603224 10.304333 0.466631 1.312455 -0.701883 0.007245 0.013955 -0.046175 0.048779 0.013233 0.002631 0.002932 -0.019010 0.043471 -0.023565 0.007094 0.016471 2.012195 1.546795 0.178293 -0.251047 1.842290 -0.606305 2.647499 0.000001 42 H 8.582775 9.940005 10.658988 0.119273 1.170797 0.81532298E+01 0.79484060E+02 1.765115 1.620764 -0.811932 2.495567 0.999564 3.260411 8.753555 0.520013 1.208207 -0.727688 -0.013670 -0.027380 -0.038638 0.049289 0.007112 0.001714 0.005346 -0.015927 0.065876 -0.021659 -0.001634 0.023292 1.817738 1.530067 0.357339 0.273853 2.055370 0.471420 1.867778 0.000002 43 H 10.386112 5.961499 13.862673 0.120153 1.106653 0.80633376E+01 0.80353172E+02 1.849200 1.723647 -1.255116 2.289499 0.993956 3.768424 11.089901 0.444841 1.381698 -0.686492 0.025020 -0.003468 0.042915 0.049797 -0.008850 0.010658 0.004928 0.001048 0.022540 -0.017529 0.003439 0.014090 1.900952 1.947351 0.082733 0.567877 1.566199 0.247492 2.189307 0.000001 44 H 6.267705 5.750043 0.793436 0.113931 1.204599 0.87253718E+01 0.86469280E+02 1.793809 1.673886 -0.875534 2.462431 0.998853 3.334467 9.010136 0.513250 1.204202 -0.728688 0.007200 -0.012893 0.046529 0.048816 -0.002382 -0.004303 -0.009252 0.019649 0.068447 -0.023564 -0.001644 0.025209 1.830514 1.668528 -0.157200 0.351047 1.508179 -0.225241 2.314835 -0.000002 45 H 3.994907 6.371253 0.089823 0.112957 1.188380 0.82433595E+01 0.82237597E+02 1.906224 1.716232 -1.211946 2.300681 0.995141 3.756404 10.902088 0.458206 1.339921 -0.694846 -0.033682 -0.001609 0.028921 0.044424 -0.002866 -0.002458 -0.014041 0.013688 0.047962 -0.020917 -0.000578 0.021495 2.023128 2.596185 -0.058817 -0.713751 1.464846 0.098662 2.008353 -0.000000 46 H 12.509827 11.418022 10.895189 0.121910 1.217904 0.85040396E+01 0.85139288E+02 1.915517 1.729364 -1.120367 2.357114 0.995665 3.608236 10.346317 0.463898 1.318800 -0.700576 -0.007110 -0.043934 0.018715 0.048280 -0.004135 -0.012775 0.001586 -0.031511 0.005194 -0.023404 0.006961 0.016444 2.019871 1.551563 0.231672 -0.205664 2.518390 -0.682854 1.989660 0.000001 47 H 13.666805 11.671089 8.729459 0.119403 1.172629 0.81704908E+01 0.79724234E+02 1.770119 1.624958 -0.822156 2.491813 0.999497 3.262495 8.773802 0.517960 1.211902 -0.726861 0.013278 -0.041363 -0.022778 0.049051 -0.002818 -0.007119 0.002551 -0.041686 -0.011336 -0.021835 -0.001440 0.023275 1.823071 1.534062 -0.312305 -0.327203 1.977227 0.482763 1.957923 0.000002 48 H 11.863469 14.425905 4.427938 0.121682 1.102541 0.80317105E+01 0.80004068E+02 1.849176 1.723812 -1.272422 2.283639 0.993749 3.765559 11.099350 0.443199 1.387405 -0.685402 -0.024556 0.041690 -0.008168 0.049069 -0.009627 0.009974 0.003572 -0.011683 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7.713002 6.834138 0.359624 2.218961 0.992976 25.003762 64.426030 0.697986 0.379274 -1.123737 -0.022139 -0.039864 -0.009005 0.046480 0.021079 0.046461 0.043132 -0.046269 -0.398563 -0.150120 0.038533 0.111587 8.213421 6.766395 2.949007 0.448491 10.635024 1.149931 7.238842 -0.000002 202 O 8.934320 11.015826 15.308490 -0.322297 29.803378 0.44257504E+03 0.10085666E+05 7.658882 6.599964 0.735164 2.356437 0.993931 24.192019 60.951403 0.728217 0.369086 -1.136568 0.022980 0.025004 -0.018461 0.038653 -0.005752 -0.048273 -0.122363 0.036244 -0.170908 -0.158848 0.045160 0.113688 8.500672 7.345912 2.219005 -2.673845 8.636216 -2.360955 9.519888 -0.000001 203 O 11.319478 8.919490 12.323540 -0.345006 26.987097 0.41785619E+03 0.94500707E+04 7.225238 6.465835 0.379937 2.212196 0.995717 25.160236 64.557138 0.721845 0.375192 -1.124303 0.033652 -0.007050 0.038734 0.051793 -0.034294 0.137557 0.010734 -0.095041 -0.115949 -0.175201 0.063722 0.111480 7.559357 8.159882 -1.250386 2.727293 6.466560 -1.496975 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0.164589 0.232785 -0.150026 0.038844 0.111182 8.222246 6.773590 -0.765375 -2.886659 7.535171 1.489249 10.357976 -0.000002 207 O 13.315255 16.409646 9.296341 -0.321641 29.794763 0.44240159E+03 0.10080664E+05 7.657437 6.598642 0.734818 2.356413 0.993950 24.188102 60.937150 0.728299 0.369083 -1.136578 -0.022598 -0.015874 0.027302 0.038833 0.048435 0.000622 -0.112272 0.128808 0.107910 -0.158734 0.045128 0.113606 8.499322 7.345152 2.417887 -2.494839 9.000073 -2.400345 9.152740 -0.000001 208 O 10.930102 13.215565 7.534980 -0.346380 27.031911 0.41878206E+03 0.94766477E+04 7.234586 6.474261 0.378082 2.211252 0.995678 25.178679 64.632505 0.721134 0.375339 -1.124146 -0.032954 0.037193 -0.010070 0.050702 -0.132805 0.048825 0.022418 0.006274 0.189208 -0.175002 0.064102 0.110900 7.569140 8.170076 -2.579383 1.539979 7.721556 -1.634649 6.815790 0.000002 209 O 15.338861 12.103499 6.780467 -0.338348 25.344711 0.36771438E+03 0.80420014E+04 6.861677 6.001200 0.723761 2.336585 0.996209 24.478487 61.451125 0.762528 0.367280 -1.132070 -0.020754 -0.013032 -0.043891 0.050269 0.132598 -0.028612 0.059591 0.001636 0.267399 -0.191159 0.073113 0.118047 7.292627 6.169348 0.829627 1.323950 6.431512 2.678450 9.277022 0.000005 210 O 8.908724 13.870328 7.059916 -0.349878 28.201723 0.42350649E+03 0.96057231E+04 7.447176 6.497995 0.339479 2.194594 0.995912 25.279683 64.861964 0.722281 0.373878 -1.125799 0.045856 0.007936 -0.003647 0.046681 0.010236 0.003647 0.076684 0.268271 0.063689 -0.174980 0.050541 0.124439 8.000775 12.696961 0.888823 1.565268 5.420710 0.122552 5.884654 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000227 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= 87090 The rms potential error without charges in kcal/mol is= 8.05525 The rms potential error with partial charges in kcal/mol is= 1.43084 The RRMSE value at monopole order= 0.17763 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41791 The RRMSE value at monopole order with cloud penetration is= 0.17602 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.60780 The RRMSE value at dipole order= 0.19960 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.59480 The RRMSE value at dipole order with cloud penetration= 0.19798 ****************************************************** 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.