282 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.587400 0.000000 0.000000 }, { -4.194001 12.923923 0.000000 }, { 6.616036 5.066941 24.337087 }] Zn 5.799643 11.725730 1.278671 0.959292 Zn 0.308409 11.117013 2.118543 0.947703 Zn 7.125103 1.847034 3.120258 0.963421 Zn 5.877311 11.669278 10.889873 0.959253 Zn 6.993289 6.258291 10.050000 0.948502 Zn 9.659267 9.880774 9.048286 0.963925 Zn 10.209792 6.265134 23.058416 0.959292 Zn 15.701026 6.873851 22.218544 0.947703 Zn 8.884332 16.143830 21.216829 0.963421 Zn 10.132124 6.321586 13.447214 0.959253 Zn 9.016146 11.732573 14.287087 0.948502 Zn 6.350168 8.110090 15.288801 0.963925 Zn 6.793700 0.000000 0.000000 1.159203 Zn 8.004717 8.995432 12.168543 1.159910 Cd 9.897786 10.481070 4.455877 1.039892 Cd 7.622462 2.259198 7.712666 1.039951 Cd 6.111649 7.509794 19.881210 1.039892 Cd 8.386973 15.731666 16.624421 1.039951 P 3.199346 11.668013 2.994679 1.337449 P 9.349015 1.849458 0.994657 1.329633 P 11.660222 16.709320 22.579706 1.323812 P 6.625042 9.178139 9.173865 1.336430 P 8.975121 11.996839 11.173887 1.331378 P 6.031216 10.924981 13.925925 1.326735 P 12.810089 6.322851 21.342408 1.337449 P 6.660420 16.141406 23.342430 1.329633 P 4.349213 1.281544 1.757381 1.323811 P 9.384393 8.812725 15.163222 1.336430 P 7.034314 5.994025 13.163200 1.331378 P 9.978219 7.065883 10.411162 1.326735 H -0.453604 7.072768 3.672466 0.120565 H 1.013251 6.934934 4.239521 0.107982 H 1.391957 6.742638 1.968870 0.104927 H 0.303882 7.841595 1.623284 0.119953 H 2.834631 8.326912 2.874210 0.094708 H 2.291684 9.061260 1.584344 0.109443 H 2.958939 9.899618 4.499927 0.140766 H 1.854101 10.979157 4.774936 0.161728 H 0.642180 8.960523 5.122957 0.098399 H 9.252003 4.837821 4.074028 0.104227 H 6.752499 5.670904 4.624047 0.117691 H 7.763848 6.462605 3.708972 0.113844 H 6.142702 6.044990 2.156266 0.103116 H 5.738244 4.671953 2.830403 0.119877 H 7.083148 3.974914 1.034326 0.111802 H 8.128695 5.132833 1.294733 0.095960 H 10.049953 2.808111 3.003197 0.163605 H 10.055830 3.894109 1.869088 0.148761 H 15.116406 14.980029 24.171595 0.113945 H 8.471229 7.672750 0.104649 0.114236 H 7.645948 7.768926 1.448057 0.110956 H 13.213407 12.835598 23.151871 0.102459 H 6.025301 6.977648 0.055975 0.106361 H 5.177887 8.889250 1.000254 0.108964 H 11.443037 14.138143 23.808972 0.111966 H 13.250411 15.016893 22.356048 0.146122 H 13.945231 16.327023 22.869561 0.169256 H 3.381735 4.285157 8.496077 0.120805 H 2.797860 5.637840 7.929023 0.109099 H 2.498058 5.938697 10.199673 0.104670 H 3.879207 5.242967 10.545260 0.119578 H 3.559664 7.799941 9.294334 0.094960 H 4.425744 7.510175 10.584199 0.108957 H 5.017205 8.403623 7.668616 0.140822 H 6.385058 7.685954 7.393607 0.161667 H 4.839076 5.910124 7.045587 0.097111 H 11.847506 12.826979 8.094515 0.105140 H -0.175972 10.706673 7.544497 0.116881 H 0.264898 11.913010 8.459571 0.114511 H 0.368072 10.242120 10.012278 0.103397 H 12.774324 9.433599 9.338140 0.119855 H 11.696192 10.497676 11.134217 0.111656 H 12.474843 11.849583 10.873810 0.096157 H 9.670606 12.959457 9.165347 0.163765 H 10.701760 13.300260 10.299455 0.149619 H 3.319552 13.678622 12.334036 0.114159 H 1.197605 12.959382 12.063894 0.114948 H 1.543823 12.204086 10.720487 0.111125 H 1.867229 11.206628 13.353760 0.103038 H 1.291426 10.418333 12.112568 0.106808 H 3.371254 10.202350 11.168289 0.109957 H 3.652628 9.924761 12.696658 0.111673 H 3.930590 11.915122 14.149582 0.145062 H 4.962276 12.980409 13.636070 0.168286 H 16.463039 10.918096 20.664621 0.120565 H 14.996184 11.055930 20.097566 0.107982 H 14.617478 11.248226 22.368217 0.104927 H 15.705553 10.149269 22.713803 0.119953 H 13.174804 9.663952 21.462877 0.094708 H 13.717751 8.929604 22.752743 0.109443 H 13.050496 8.091246 19.837160 0.140766 H 14.155334 7.011707 19.562151 0.161728 H 15.367255 9.030341 19.214130 0.098399 H 6.757432 13.153043 20.263059 0.104227 H 9.256936 12.319960 19.713040 0.117691 H 8.245587 11.528259 20.628115 0.113844 H 9.866733 11.945874 22.180821 0.103116 H 10.271191 13.318911 21.506684 0.119877 H 8.926287 14.015950 23.302761 0.111802 H 7.880740 12.858031 23.042354 0.095960 H 5.959482 15.182753 21.333890 0.163605 H 5.953605 14.096755 22.467999 0.148761 H 0.893029 3.010835 0.165492 0.113945 H 7.538206 10.318114 24.232438 0.114236 H 8.363487 10.221938 22.889030 0.110956 H 2.796028 5.155266 1.185216 0.102458 H 9.984134 11.013216 24.281112 0.106360 H 10.831548 9.101614 23.336833 0.108964 H 4.566398 3.852721 0.528115 0.111966 H 2.759024 2.973971 1.981039 0.146122 H 2.064204 1.663841 1.467526 0.169255 H 12.627700 13.705707 15.841010 0.120805 H 13.211575 12.353024 16.408064 0.109099 H 13.511377 12.052167 14.137414 0.104670 H 12.130228 12.747897 13.791827 0.119579 H 12.449771 10.190923 15.042753 0.094960 H 11.583691 10.480689 13.752888 0.108957 H 10.992230 9.587241 16.668471 0.140822 H 9.624377 10.304910 16.943480 0.161668 H 11.170359 12.080740 17.291500 0.097111 H 4.161929 5.163885 16.242572 0.105140 H 16.185407 7.284191 16.792590 0.116881 H 15.744537 6.077854 15.877516 0.114511 H 15.641363 7.748744 14.324809 0.103397 H 3.235111 8.557265 14.998947 0.119854 H 4.313243 7.493188 13.202870 0.111656 H 3.534592 6.141281 13.463277 0.096157 H 6.338829 5.031407 15.171740 0.163765 H 5.307675 4.690604 14.037632 0.149619 H 12.689883 4.312242 12.003051 0.114159 H 14.811830 5.031482 12.273193 0.114949 H 14.465612 5.786778 13.616600 0.111125 H 14.142206 6.784236 10.983327 0.103037 H 14.718009 7.572531 12.224519 0.106808 H 12.638181 7.788514 13.168798 0.109957 H 12.356807 8.066103 11.640429 0.111673 H 12.078845 6.075742 10.187505 0.145062 H 11.047159 5.010455 10.701017 0.168286 C 0.431467 7.472345 3.679768 -0.204002 C 0.989420 7.578370 2.258482 -0.201303 C 2.041402 8.674334 2.438576 -0.107289 C 2.317918 10.489959 4.076462 -0.426647 C 0.371458 8.914350 4.181112 -0.035611 C -1.026051 9.471862 4.003451 0.577016 C 8.006307 3.600209 5.181366 0.575855 C 8.345290 4.473726 3.988849 -0.032752 C 7.317114 5.610126 3.835525 -0.200665 C 6.481946 5.249334 2.599201 -0.205372 C 7.516153 4.511475 1.718198 -0.103957 C 9.550012 3.157654 2.248747 -0.429373 C 8.187969 10.252730 1.856920 0.589229 C 7.818975 9.657794 0.489175 -0.041223 C 7.707743 8.089410 0.535416 -0.214459 C 13.046585 12.877843 24.105885 -0.207075 C 5.550997 8.983464 0.111951 -0.098026 C 13.165313 15.758188 22.974210 -0.420700 C 3.488607 5.250346 8.488776 -0.206231 C 3.417231 5.813781 9.910062 -0.199813 C 4.134967 7.152683 9.729967 -0.106320 C 5.776582 7.976124 8.092081 -0.425653 C 4.878721 5.638369 7.987432 -0.032906 C 5.840377 4.481187 8.165093 0.577442 C 11.054835 11.260099 6.987178 0.575257 C 11.781064 11.852156 8.179695 -0.034842 C -0.408061 11.224957 8.333019 -0.200086 C 13.093955 10.319205 9.569343 -0.206144 C 12.072898 11.075158 10.450345 -0.103568 C 10.157396 12.591820 9.919797 -0.432031 C 3.739038 13.486313 10.311624 0.587603 C 3.287049 12.951698 11.679368 -0.038546 C 1.829584 12.361787 11.633128 -0.216039 C 1.958904 11.060992 12.399746 -0.209348 C 3.345699 10.586322 12.056593 -0.098927 C 4.661953 12.062994 13.531420 -0.420226 C 15.577968 10.518519 20.657319 -0.204002 C 15.020015 10.412494 22.078605 -0.201304 C 13.968033 9.316530 21.898511 -0.107289 C 13.691517 7.500905 20.260625 -0.426647 C 15.637977 9.076514 20.155975 -0.035611 C 17.035486 8.519002 20.333636 0.577016 C 8.003128 14.390655 19.155721 0.575855 C 7.664145 13.517138 20.348238 -0.032751 C 8.692321 12.380738 20.501562 -0.200665 C 9.527489 12.741530 21.737886 -0.205372 C 8.493282 13.479389 22.618889 -0.103957 C 6.459423 14.833210 22.088340 -0.429373 C 7.821466 7.738134 22.480167 0.589229 C 8.190460 8.333070 23.847912 -0.041223 C 8.301692 9.901454 23.801671 -0.214459 C 2.962850 5.113021 0.231202 -0.207075 C 10.458438 9.007400 24.225136 -0.098026 C 2.844122 2.232676 1.362877 -0.420700 C 12.520828 12.740518 15.848311 -0.206230 C 12.592204 12.177083 14.427025 -0.199813 C 11.874468 10.838181 14.607120 -0.106320 C 10.232853 10.014740 16.245006 -0.425653 C 11.130714 12.352495 16.349655 -0.032907 C 10.169058 13.509677 16.171994 0.577442 C 4.954600 6.730765 17.349909 0.575257 C 4.228371 6.138708 16.157392 -0.034842 C 16.417496 6.765907 16.004068 -0.200086 C 2.915480 7.671659 14.767744 -0.206144 C 3.936537 6.915706 13.886742 -0.103568 C 5.852039 5.399044 14.417290 -0.432031 C 12.270397 4.504551 14.025463 0.587602 C 12.722386 5.039166 12.657719 -0.038546 C 14.179851 5.629077 12.703959 -0.216039 C 14.050531 6.929872 11.937341 -0.209348 C 12.663736 7.404542 12.280494 -0.098927 C 11.347482 5.927870 10.805667 -0.420226 N 1.346279 9.691123 3.312278 -0.093378 N 6.487997 10.174851 0.036506 -0.094307 N 8.214763 3.656087 2.718453 -0.095123 N 5.316668 6.805354 8.856266 -0.097532 N 4.189689 11.845311 12.132038 -0.093563 N 11.043640 11.475623 9.450091 -0.093183 N 14.663156 8.299741 21.024809 -0.093378 N 9.521438 7.816013 24.300581 -0.094307 N 7.794672 14.334777 21.618634 -0.095123 N 10.692767 11.185510 15.480821 -0.097532 N 11.819746 6.145553 12.205049 -0.093563 N 4.965795 6.515241 14.886996 -0.093183 O 4.542220 11.057776 2.607476 -0.773042 O 2.281307 11.818177 1.759328 -0.803607 O 3.358188 12.951348 3.794152 -0.770519 O -1.275477 10.409623 3.193999 -0.522989 O 11.652145 8.977243 4.737701 -0.568604 O 7.376195 2.507715 5.024148 -0.535642 O 8.366872 4.007710 6.313040 -0.520853 O 7.893595 1.359383 1.178402 -0.804830 O 10.378660 0.758009 1.300574 -0.766595 O 16.201242 7.561049 23.969840 -0.762976 O 9.205962 9.730094 2.406938 -0.538552 O 7.505062 11.185585 2.321271 -0.533757 O 16.344602 5.041274 21.830124 -0.763635 O 10.749029 15.865167 21.706491 -0.764669 O 11.052267 17.045131 23.959862 -0.803009 O 5.630100 10.267079 9.561068 -0.772458 O 7.051244 8.351278 10.409215 -0.803467 O 7.796682 9.725349 8.374392 -0.770691 O 6.809336 4.533398 8.974544 -0.522351 O 5.650553 3.463707 7.430843 -0.568925 O 10.210183 10.323537 7.144395 -0.535124 O 11.331142 11.728840 5.855503 -0.520412 O 8.958219 10.461218 10.990142 -0.806360 O 7.619149 12.639311 10.867970 -0.766861 O 9.515388 12.420481 12.535790 -0.762950 O 2.927699 14.293276 9.761606 -0.538377 O 4.837133 13.124695 9.847272 -0.533214 O 7.074403 11.779064 14.675507 -0.764691 O 5.509539 9.797719 14.799139 -0.765378 O 6.538286 10.450367 12.545768 -0.803901 O 11.467215 6.933088 21.729611 -0.773042 O 13.728128 6.172687 22.577759 -0.803607 O 12.651247 5.039516 20.542935 -0.770519 O 17.284912 7.581241 21.143088 -0.522989 O 4.357290 9.013621 19.599386 -0.568604 O 8.633240 15.483149 19.312939 -0.535642 O 7.642563 13.983154 18.024047 -0.520853 O 8.115840 16.631481 23.158685 -0.804830 O 5.630775 17.232855 23.036513 -0.766595 O -0.191807 10.429815 0.367247 -0.762976 O 6.803473 8.260770 21.930149 -0.538552 O 8.504373 6.805279 22.015816 -0.533757 O -0.335167 12.949590 2.506963 -0.763635 O 5.260406 2.125697 2.630596 -0.764669 O 4.957168 0.945733 0.377225 -0.803009 O 10.379335 7.723785 14.776019 -0.772458 O 8.958191 9.639586 13.927872 -0.803467 O 8.212753 8.265515 15.962695 -0.770691 O 9.200099 13.457466 15.362543 -0.522351 O 10.358882 14.527157 16.906244 -0.568925 O 5.799252 7.667327 17.192692 -0.535124 O 4.678293 6.262024 18.481584 -0.520412 O 7.051216 7.529646 13.346945 -0.806360 O 8.390286 5.351553 13.469117 -0.766861 O 6.494047 5.570383 11.801297 -0.762950 O 13.081736 3.697588 14.575481 -0.538377 O 11.172302 4.866169 14.489815 -0.533214 O 8.935032 6.211800 9.661580 -0.764691 O 10.499896 8.193145 9.537948 -0.765378 O 9.471149 7.540497 11.791319 -0.803901 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 5.799643 11.725730 1.278671 0.959292 78.142223 0.17313331E+04 0.54074582E+05 15.135478 13.751562 0.244794 1.965470 0.996872 44.301118 120.109602 0.478783 0.409595 -1.136298 -0.032406 0.080638 0.073714 0.113958 0.060765 0.027201 -0.054186 0.068594 0.056661 -0.108077 0.046843 0.061234 16.770100 18.476168 -5.809235 0.781570 18.705560 -0.423597 13.128572 0.000002 2 Zn 0.308409 11.117013 2.118543 0.947703 77.856198 0.17547390E+04 0.55021912E+05 15.096134 13.847852 0.228308 1.956566 0.996903 44.667594 121.572717 0.476650 0.409811 -1.135488 -0.060370 0.070913 -0.060333 0.110965 0.031167 -0.026113 0.074030 0.069039 0.030791 -0.105052 0.041239 0.063814 16.596620 15.220078 2.234522 -2.448123 18.040290 -4.599259 16.529494 0.000001 3 Zn 7.125103 1.847034 3.120258 0.963421 78.298082 0.17251241E+04 0.53845065E+05 15.124390 13.701991 0.223344 1.958827 0.996684 44.281002 120.108499 0.480842 0.408111 -1.137060 -0.060245 -0.087755 0.027499 0.109939 -0.063602 0.000183 0.001608 0.112140 0.138410 -0.107872 0.046136 0.061736 16.862770 12.385986 1.784494 1.263864 20.315366 4.521837 17.886957 0.000000 4 Zn 5.877311 11.669278 10.889873 0.959253 78.175144 0.17321635E+04 0.54108162E+05 15.141612 13.756247 0.246124 1.965597 0.996874 44.308569 120.146696 0.478619 0.409678 -1.136216 0.086111 -0.006562 -0.074070 0.113775 0.029284 0.059947 -0.008875 -0.127705 0.056130 -0.108386 0.046514 0.061872 16.778247 22.109127 -4.640034 0.647262 15.093619 -0.616872 13.131995 0.000002 5 Zn 6.993289 6.258291 10.050000 0.948502 77.793760 0.17531379E+04 0.54959306E+05 15.088881 13.842296 0.229400 1.957055 0.996900 44.645824 121.500782 0.476705 0.409856 -1.135453 0.085517 -0.035229 0.060493 0.110515 0.004510 -0.078589 0.001694 -0.091055 0.029607 -0.104626 0.040686 0.063941 16.587477 16.448972 2.632275 3.617008 16.789853 3.744282 16.523608 0.000001 6 Zn 9.659267 9.880774 9.048286 0.963925 78.246485 0.17238663E+04 0.53795546E+05 15.117914 13.697232 0.224992 1.959523 0.996754 44.265787 120.052511 0.480917 0.408125 -1.137059 -0.065444 -0.085177 -0.027596 0.110904 -0.084883 -0.000935 -0.001352 -0.017294 0.137456 -0.108248 0.045827 0.062421 16.854173 18.506208 3.771212 -3.906829 14.182429 -2.592571 17.873882 0.000000 7 Zn 10.209792 6.265134 23.058416 0.959292 78.142223 0.17313331E+04 0.54074582E+05 15.135478 13.751562 0.244794 1.965470 0.996872 44.301118 120.109603 0.478783 0.409595 -1.136298 0.032406 -0.080638 -0.073714 0.113958 0.060765 0.027201 -0.054186 0.068594 0.056661 -0.108077 0.046843 0.061234 16.770100 18.476168 -5.809235 0.781570 18.705560 -0.423597 13.128572 0.000002 8 Zn 15.701026 6.873851 22.218544 0.947703 77.856198 0.17547390E+04 0.55021912E+05 15.096135 13.847852 0.228308 1.956566 0.996903 44.667594 121.572719 0.476650 0.409811 -1.135488 0.060370 -0.070913 0.060333 0.110965 0.031167 -0.026113 0.074030 0.069039 0.030791 -0.105052 0.041239 0.063814 16.596621 15.220078 2.234522 -2.448123 18.040290 -4.599260 16.529494 0.000001 9 Zn 8.884332 16.143830 21.216829 0.963421 78.298085 0.17251242E+04 0.53845068E+05 15.124391 13.701991 0.223344 1.958827 0.996684 44.281003 120.108502 0.480842 0.408111 -1.137060 0.060245 0.087755 -0.027499 0.109939 -0.063602 0.000183 0.001608 0.112140 0.138410 -0.107872 0.046136 0.061736 16.862770 12.385986 1.784494 1.263864 20.315367 4.521837 17.886957 0.000000 10 Zn 10.132124 6.321586 13.447214 0.959253 78.175144 0.17321635E+04 0.54108162E+05 15.141612 13.756247 0.246124 1.965597 0.996874 44.308569 120.146695 0.478619 0.409678 -1.136216 -0.086111 0.006562 0.074070 0.113775 0.029284 0.059947 -0.008875 -0.127705 0.056130 -0.108386 0.046514 0.061872 16.778246 22.109126 -4.640034 0.647262 15.093618 -0.616872 13.131995 0.000002 11 Zn 9.016146 11.732573 14.287087 0.948502 77.793764 0.17531380E+04 0.54959311E+05 15.088881 13.842296 0.229400 1.957055 0.996900 44.645826 121.500787 0.476705 0.409856 -1.135453 -0.085517 0.035229 -0.060493 0.110515 0.004510 -0.078589 0.001694 -0.091055 0.029607 -0.104626 0.040686 0.063941 16.587477 16.448972 2.632275 3.617008 16.789852 3.744282 16.523608 0.000001 12 Zn 6.350168 8.110090 15.288801 0.963925 78.246485 0.17238663E+04 0.53795547E+05 15.117914 13.697232 0.224992 1.959523 0.996754 44.265787 120.052512 0.480917 0.408125 -1.137059 0.065444 0.085177 0.027596 0.110904 -0.084883 -0.000935 -0.001352 -0.017294 0.137456 -0.108248 0.045827 0.062421 16.854173 18.506208 3.771212 -3.906829 14.182429 -2.592571 17.873882 0.000000 13 Zn 6.793700 0.000000 0.000000 1.159203 54.779571 0.10838461E+04 0.30648674E+05 13.716843 12.342450 -0.150544 1.873374 0.998076 41.625528 113.773385 0.410956 0.527068 -1.048165 -0.000000 -0.000000 0.000000 0.000000 -0.001148 0.002066 -0.001732 -0.024480 -0.031260 -0.011438 -0.006186 0.017624 15.144512 15.664363 0.122716 -0.376341 13.845154 0.075775 15.924017 0.000001 14 Zn 8.004717 8.995432 12.168543 1.159910 54.758217 0.10831314E+04 0.30623434E+05 13.713817 12.338723 -0.150369 1.873561 0.998093 41.612413 113.728410 0.411001 0.527097 -1.048149 0.000000 0.000000 -0.000000 0.000000 0.006549 0.002407 -0.001238 0.023057 -0.030241 -0.011287 -0.007154 0.018441 15.141804 13.943480 -0.433778 -0.187186 15.562996 0.331724 15.918935 0.000001 15 Cd 9.897786 10.481070 4.455877 1.039892 136.589272 0.33240021E+04 0.11851632E+06 20.452853 18.032401 0.764955 1.976843 0.999262 74.228204 194.530792 0.468287 0.366840 -1.204419 -0.000024 -0.001874 0.005436 0.005750 0.037820 -0.105202 -0.072118 -0.099518 -0.205845 -0.155808 0.003752 0.152057 23.378980 25.928906 0.403600 8.120153 12.324723 2.052536 31.883311 -0.000005 16 Cd 7.622462 2.259198 7.712666 1.039951 136.644022 0.33254862E+04 0.11858349E+06 20.459381 18.037335 0.763492 1.976472 0.999281 74.234231 194.563761 0.468184 0.366877 -1.204378 -0.001587 -0.001063 -0.004890 0.005250 0.060279 0.036018 0.122076 0.036339 -0.204566 -0.155420 0.003317 0.152103 23.387500 13.387413 -3.668634 0.555531 24.875103 -8.360923 31.899985 -0.000005 17 Cd 6.111649 7.509794 19.881210 1.039892 136.589262 0.33240018E+04 0.11851631E+06 20.452852 18.032400 0.764955 1.976843 0.999262 74.228203 194.530786 0.468287 0.366840 -1.204419 0.000024 0.001874 -0.005436 0.005750 0.037820 -0.105202 -0.072118 -0.099518 -0.205846 -0.155808 0.003751 0.152057 23.378978 25.928904 0.403600 8.120152 12.324722 2.052535 31.883308 -0.000006 18 Cd 8.386973 15.731666 16.624421 1.039951 136.644005 0.33254856E+04 0.11858346E+06 20.459379 18.037333 0.763492 1.976472 0.999281 74.234227 194.563745 0.468184 0.366877 -1.204378 0.001587 0.001063 0.004890 0.005250 0.060279 0.036018 0.122076 0.036339 -0.204566 -0.155420 0.003317 0.152103 23.387498 13.387411 -3.668634 0.555531 24.875100 -8.360923 31.899983 -0.000006 19 P 3.199346 11.668013 2.994679 1.337449 66.986039 0.12821488E+04 0.38983799E+05 13.227551 11.247384 0.155903 1.844613 0.999598 48.985356 153.393837 0.544458 0.369995 -1.110678 0.050253 0.042482 -0.037158 0.075570 -0.003201 0.029266 -0.014521 0.009252 0.136636 -0.031983 -0.027455 0.059438 14.517071 14.795611 1.144940 -1.001227 16.095009 -0.133485 12.660594 0.000001 20 P 9.349015 1.849458 0.994657 1.329633 67.120905 0.13003906E+04 0.39637757E+05 13.237588 11.328849 0.191821 1.852680 0.999704 49.102792 153.440922 0.542928 0.370108 -1.111730 0.007175 -0.045389 -0.061536 0.076801 0.031673 0.013152 0.013860 0.062821 -0.084757 -0.038682 -0.023453 0.062135 14.540926 12.850312 -1.314245 -1.626665 16.052233 1.204248 14.720234 0.000000 21 P 11.660222 16.709320 22.579706 1.323812 68.749757 0.13123571E+04 0.40083641E+05 13.399656 11.338647 0.229454 1.860760 0.999754 49.258684 153.951256 0.545870 0.367368 -1.114091 -0.059578 0.032241 -0.033110 0.075401 -0.014781 -0.040980 0.016424 0.045153 0.063812 -0.038290 -0.024638 0.062929 14.868751 13.952942 -0.835333 1.895980 16.481223 -1.544693 14.172088 0.000000 22 P 6.625042 9.178139 9.173865 1.336430 67.051789 0.12838016E+04 0.39046684E+05 13.235953 11.254489 0.155478 1.844106 0.999612 49.020319 153.528930 0.544296 0.369986 -1.110683 0.024761 0.060436 0.036501 0.074820 -0.005162 0.023531 -0.022914 -0.002817 0.136308 -0.032076 -0.027367 0.059444 14.526417 15.308767 1.315919 -0.180103 15.602816 0.993627 12.667668 0.000001 23 P 8.975121 11.996839 11.173887 1.331378 67.158348 0.13013761E+04 0.39686988E+05 13.258422 11.345295 0.189821 1.851929 0.999693 49.134284 153.724221 0.541503 0.370903 -1.110807 -0.046136 -0.008418 0.059759 0.075964 0.007477 -0.008842 -0.016733 -0.089023 -0.085046 -0.038626 -0.024035 0.062662 14.565374 16.548523 -0.122261 -1.654911 12.402616 1.176838 14.744981 0.000000 24 P 6.031216 10.924981 13.925925 1.326735 68.480089 0.13056048E+04 0.39812955E+05 13.351115 11.298654 0.237776 1.864046 0.999755 49.097081 153.158054 0.547798 0.366668 -1.114988 0.049805 -0.046605 0.032956 0.075754 -0.024709 -0.027566 0.033452 -0.019639 0.062524 -0.037685 -0.024128 0.061814 14.813741 16.665296 0.070761 2.042752 13.654415 -1.318849 14.121512 -0.000000 25 P 12.810089 6.322851 21.342408 1.337449 66.986037 0.12821488E+04 0.38983797E+05 13.227551 11.247384 0.155903 1.844613 0.999598 48.985356 153.393839 0.544458 0.369995 -1.110678 -0.050253 -0.042482 0.037158 0.075570 -0.003201 0.029266 -0.014521 0.009252 0.136636 -0.031983 -0.027455 0.059438 14.517072 14.795611 1.144940 -1.001227 16.095010 -0.133484 12.660594 0.000001 26 P 6.660420 16.141406 23.342430 1.329633 67.120906 0.13003907E+04 0.39637758E+05 13.237588 11.328849 0.191821 1.852680 0.999704 49.102792 153.440920 0.542928 0.370108 -1.111730 -0.007175 0.045389 0.061536 0.076801 0.031673 0.013152 0.013860 0.062821 -0.084757 -0.038682 -0.023453 0.062135 14.540926 12.850312 -1.314245 -1.626665 16.052233 1.204248 14.720234 0.000000 27 P 4.349213 1.281544 1.757381 1.323811 68.749756 0.13123571E+04 0.40083641E+05 13.399656 11.338648 0.229454 1.860760 0.999754 49.258684 153.951256 0.545870 0.367368 -1.114091 0.059578 -0.032241 0.033110 0.075401 -0.014781 -0.040980 0.016424 0.045153 0.063813 -0.038290 -0.024638 0.062929 14.868751 13.952942 -0.835333 1.895980 16.481223 -1.544693 14.172089 0.000000 28 P 9.384393 8.812725 15.163222 1.336430 67.051787 0.12838015E+04 0.39046682E+05 13.235953 11.254489 0.155477 1.844106 0.999612 49.020318 153.528925 0.544296 0.369986 -1.110683 -0.024761 -0.060436 -0.036501 0.074820 -0.005162 0.023531 -0.022914 -0.002817 0.136308 -0.032076 -0.027367 0.059444 14.526417 15.308767 1.315919 -0.180103 15.602816 0.993627 12.667667 0.000001 29 P 7.034314 5.994025 13.163200 1.331378 67.158349 0.13013761E+04 0.39686990E+05 13.258422 11.345295 0.189821 1.851929 0.999693 49.134284 153.724219 0.541503 0.370903 -1.110807 0.046136 0.008418 -0.059759 0.075964 0.007477 -0.008842 -0.016733 -0.089023 -0.085046 -0.038627 -0.024035 0.062662 14.565373 16.548523 -0.122261 -1.654911 12.402616 1.176838 14.744981 0.000000 30 P 9.978219 7.065883 10.411162 1.326735 68.480089 0.13056048E+04 0.39812956E+05 13.351115 11.298654 0.237776 1.864046 0.999755 49.097082 153.158056 0.547798 0.366668 -1.114988 -0.049805 0.046605 -0.032956 0.075754 -0.024708 -0.027566 0.033452 -0.019639 0.062524 -0.037685 -0.024128 0.061814 14.813740 16.665296 0.070761 2.042752 13.654414 -1.318849 14.121511 -0.000000 31 H -0.453604 7.072768 3.672466 0.120565 1.075648 0.80280759E+01 0.77071006E+02 1.589723 1.541486 -0.734605 2.519100 0.999700 3.190622 8.187443 0.574815 1.109938 -0.751877 -0.028687 -0.007305 -0.006422 0.030291 0.004914 0.004356 0.002687 0.006346 -0.009661 -0.005332 -0.004179 0.009511 1.605361 2.002802 0.316495 -0.072780 1.506860 0.005392 1.306422 -0.000001 32 H 1.013251 6.934934 4.239521 0.107982 1.027948 0.76620978E+01 0.72280051E+02 1.506563 1.478053 -0.620012 2.565805 0.999960 3.107526 7.754917 0.607256 1.069212 -0.763394 0.017258 -0.012713 0.011563 0.024355 -0.004230 0.002011 -0.000880 -0.000940 0.002709 -0.004864 0.000024 0.004840 1.507673 1.463344 -0.242847 0.203564 1.528664 -0.242574 1.531009 -0.000001 33 H 1.391957 6.742638 1.968870 0.104927 1.019004 0.70713883E+01 0.66392314E+02 1.582615 1.478775 -0.635312 2.552893 0.999787 3.326227 8.705980 0.562552 1.159660 -0.736680 0.011162 -0.022185 -0.003397 0.025066 -0.001607 -0.004384 0.001327 -0.011032 -0.013174 -0.008273 -0.000002 0.008275 1.652547 1.415718 -0.386769 -0.202607 2.084977 0.412129 1.456945 0.000001 34 H 0.303882 7.841595 1.623284 0.119953 1.113872 0.89376754E+01 0.89369091E+02 1.724375 1.707687 -0.756951 2.513219 0.999355 3.405325 9.331892 0.500634 1.223554 -0.723662 -0.024337 0.013914 -0.013835 0.031262 -0.000104 0.003801 -0.002079 0.014710 -0.005005 -0.007400 -0.002122 0.009522 1.714144 1.777443 -0.139662 0.296335 1.536958 -0.092630 1.828031 0.000000 35 H 2.834631 8.326912 2.874210 0.094708 1.106563 0.88745857E+01 0.88486012E+02 1.705613 1.692180 -0.700371 2.528664 0.999610 3.460992 9.437736 0.507696 1.209975 -0.726465 0.020345 -0.009394 0.014260 0.026562 -0.004867 0.002630 0.002561 -0.000128 0.000417 -0.006862 0.002064 0.004798 1.701366 1.962983 -0.247168 0.197864 1.578081 -0.057546 1.563034 0.000001 36 H 2.291684 9.061260 1.584344 0.109443 0.949217 0.71287436E+01 0.68725645E+02 1.658259 1.608250 -0.976695 2.409491 0.996435 3.669000 10.539875 0.466955 1.360583 -0.690740 0.005430 0.015191 -0.033864 0.037510 0.001439 -0.007256 -0.005207 -0.009537 0.030788 -0.012245 -0.002311 0.014555 1.681955 1.437745 0.093846 -0.247901 1.544321 -0.265568 2.063799 0.000001 37 H 2.958939 9.899618 4.499927 0.140766 1.037446 0.81165574E+01 0.79367739E+02 1.651174 1.631419 -0.927431 2.441585 0.998865 3.341430 9.107973 0.509382 1.229676 -0.721475 0.015799 -0.013713 0.007543 0.022239 0.003238 0.008275 0.006996 -0.003862 -0.019249 -0.012792 0.000088 0.012704 1.652587 1.729880 -0.244527 0.218701 1.623659 -0.147265 1.604222 0.000001 38 H 1.854101 10.979157 4.774936 0.161728 0.966988 0.73706507E+01 0.70981855E+02 1.640771 1.607766 -0.892247 2.482068 0.998988 3.249515 9.047371 0.483608 1.315138 -0.703219 -0.014622 0.018139 0.020191 0.030830 -0.003090 0.003093 0.011938 0.010059 -0.011557 -0.016245 0.007773 0.008472 1.654507 1.517780 -0.106826 -0.255154 1.628697 0.272219 1.817044 -0.000000 39 H 0.642180 8.960523 5.122957 0.098399 1.194737 0.95431555E+01 0.96678044E+02 1.783071 1.743092 -0.725607 2.517140 0.999448 3.486136 9.512091 0.506396 1.193933 -0.730534 0.013443 -0.002955 0.036439 0.038952 0.003219 0.001802 -0.002264 0.003110 0.020773 -0.007606 0.000099 0.007507 1.806133 1.562143 0.025956 0.094240 1.480654 0.067363 2.375601 0.000000 40 H 9.252003 4.837821 4.074028 0.104227 1.186836 0.96044371E+01 0.97178526E+02 1.761770 1.740011 -0.696870 2.536430 0.999628 3.398011 9.180408 0.512088 1.182125 -0.734433 0.037133 0.019480 0.001663 0.041965 0.004474 -0.000389 0.002281 0.009151 -0.004840 -0.006616 -0.000619 0.007236 1.759467 2.088342 0.256612 0.077348 1.618548 0.086062 1.571510 -0.000001 41 H 6.752499 5.670904 4.624047 0.117691 0.978498 0.71606512E+01 0.67638081E+02 1.567256 1.513764 -0.617928 2.575142 0.999981 3.239178 8.585017 0.540346 1.200038 -0.728281 -0.019356 -0.005118 0.021024 0.029032 -0.000092 -0.004616 -0.002695 0.008157 0.010019 -0.006722 -0.001076 0.007798 1.597352 1.448879 -0.081798 -0.370569 1.312921 0.088822 2.030255 -0.000000 42 H 7.763848 6.462605 3.708972 0.113844 0.998616 0.74205130E+01 0.70402078E+02 1.559511 1.518885 -0.618916 2.569602 0.999976 3.223773 8.437871 0.553742 1.165862 -0.736874 0.013142 0.022498 -0.006130 0.026767 0.003470 0.001469 -0.000649 -0.002668 -0.016264 -0.005934 -0.000502 0.006436 1.573637 1.373425 0.270623 -0.011125 1.974294 -0.090266 1.373193 0.000000 43 H 6.142702 6.044990 2.156266 0.103116 1.033155 0.74060201E+01 0.70722785E+02 1.635647 1.546059 -0.612446 2.564117 0.999865 3.387807 9.101498 0.529948 1.210315 -0.724929 -0.006092 0.023532 -0.009882 0.026240 -0.006887 0.001924 -0.003571 -0.014703 -0.002668 -0.009658 -0.002141 0.011798 1.690059 1.443469 -0.279038 0.178327 2.059601 -0.439726 1.567107 0.000001 44 H 5.738244 4.671953 2.830403 0.119877 1.071198 0.84079814E+01 0.83144524E+02 1.701334 1.671756 -0.797667 2.491096 0.999158 3.451950 9.536416 0.496911 1.246480 -0.717312 -0.020182 -0.021838 0.013445 0.032634 0.004101 -0.004735 -0.002044 0.011963 0.004635 -0.008063 -0.001644 0.009708 1.698473 1.861852 0.348686 -0.041006 1.754855 -0.061796 1.478712 -0.000000 45 H 7.083148 3.974914 1.034326 0.111802 0.938759 0.70161776E+01 0.67419409E+02 1.650266 1.598662 -0.985492 2.406368 0.996566 3.665266 10.536204 0.466636 1.365979 -0.689570 -0.018400 -0.023174 -0.023336 0.037685 0.002984 0.010212 0.007194 -0.004281 0.007048 -0.011480 -0.002910 0.014390 1.677958 1.522194 0.168526 0.255903 1.677406 0.345722 1.834274 0.000001 46 H 8.128695 5.132833 1.294733 0.095960 1.016319 0.79128695E+01 0.77073297E+02 1.640746 1.619895 -0.654600 2.553188 0.999644 3.460795 9.490031 0.505668 1.243572 -0.717702 0.019321 0.017411 -0.009860 0.027815 0.002473 0.001863 -0.004120 0.004516 -0.003213 -0.006547 0.002662 0.003885 1.645769 1.557432 0.202099 -0.176869 1.805813 -0.262898 1.574062 0.000001 47 H 10.049953 2.808111 3.003197 0.163605 1.077580 0.84923341E+01 0.83792258E+02 1.700533 1.677813 -0.892215 2.484080 0.998912 3.160719 8.588777 0.499388 1.243058 -0.721199 0.017996 -0.013727 0.023381 0.032541 -0.006151 -0.001036 -0.008452 0.015754 0.009731 -0.015369 0.005920 0.009449 1.694432 1.669992 -0.197272 0.240054 1.601737 -0.149530 1.811567 -0.000003 48 H 10.055830 3.894109 1.869088 0.148761 1.043568 0.81269812E+01 0.79047507E+02 1.626139 1.608191 -0.915050 2.453008 0.998947 3.222439 8.600154 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-0.036401 -0.014363 0.050764 9.867156 13.445722 3.239840 3.059195 8.348902 2.414238 7.806843 -0.000002 281 O 10.499896 8.193145 9.537948 -0.765378 37.674044 0.66695491E+03 0.16885475E+05 8.768633 7.924446 0.175838 2.078384 0.995695 30.006730 80.390997 0.685199 0.353080 -1.146139 0.004256 0.033069 -0.048612 0.058948 0.003514 -0.005805 -0.017321 -0.039452 0.000958 -0.021476 -0.008994 0.030470 9.221434 7.285502 1.177559 -0.901681 12.046033 -4.053747 8.332767 -0.000001 282 O 9.471149 7.540497 11.791319 -0.803901 47.811679 0.96988114E+03 0.27047270E+05 10.516107 9.707033 -0.380561 1.874638 0.995296 32.646026 92.718410 0.602859 0.364322 -1.133709 -0.020517 0.024932 0.044603 0.055063 0.016577 -0.006357 0.004341 -0.007938 0.086530 -0.032429 0.002613 0.029816 11.247566 11.530677 -3.125175 -1.378948 9.404070 0.634739 12.807950 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000022 The total net atomic charge of the unit cell is -0.000003 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= 113652 The rms potential error without charges in kcal/mol is= 8.87405 The rms potential error with partial charges in kcal/mol is= 0.80997 The RRMSE value at monopole order= 0.09127 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80316 The RRMSE value at monopole order with cloud penetration is= 0.09051 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55819 The RRMSE value at dipole order= 0.06290 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53985 The RRMSE value at dipole order with cloud penetration= 0.06083 ****************************************************** 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.