56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.943000 0.000000 0.000000 }, { 0.000000 7.943000 0.000000 }, { 0.000000 0.000000 12.812500 }] Mg 3.729477 0.936797 10.083438 1.420709 Mg 4.213523 7.006203 3.677187 1.420707 Mg 7.006203 3.729477 0.474062 1.420705 Mg 0.936797 4.213523 6.880313 1.420706 H 3.220886 0.585399 12.551125 0.415034 H 2.366220 6.679269 12.751000 0.078004 H 4.905597 5.884969 11.722156 0.155183 H 3.838852 4.816635 12.137281 0.166174 H 4.722113 7.357601 6.144875 0.415034 H 5.576780 1.263731 6.344750 0.078004 H 3.037403 2.058031 5.315906 0.155184 H 4.104148 3.126365 5.731031 0.166174 H 7.357601 3.220886 2.941750 0.415034 H 1.263731 2.366220 3.141625 0.078004 H 2.058031 4.905597 2.112781 0.155183 H 3.126365 3.838852 2.527906 0.166174 H 0.585399 4.722113 9.348000 0.415034 H 6.679269 5.576780 9.547875 0.078005 H 5.884969 3.037403 8.519031 0.155184 H 4.816635 4.104148 8.934156 0.166175 C 2.382900 6.383789 10.699719 0.571563 C 3.037403 6.727721 12.038625 0.130519 C 4.167692 5.709428 12.326906 -0.427788 C 4.682399 5.745966 0.928906 0.750199 C 5.560100 1.559211 4.293469 0.571562 C 4.905597 1.215279 5.632375 0.130519 C 3.775308 2.233572 5.920656 -0.427788 C 3.260601 2.197034 7.335156 0.750200 C 1.559211 2.382900 1.090344 0.571562 C 1.215279 3.037403 2.429250 0.130519 C 2.233572 4.167692 2.717531 -0.427788 C 2.197034 4.682399 4.132031 0.750199 C 6.383789 5.560100 7.496594 0.571563 C 6.727721 4.905597 8.835500 0.130519 C 5.709428 3.775308 9.123781 -0.427789 C 5.745966 3.260601 10.538281 0.750199 O 2.633104 7.121694 9.708031 -0.680168 O 1.672796 5.355171 10.675375 -0.570953 O 5.559306 4.909568 1.272281 -0.706406 O 4.171664 6.582364 1.718156 -0.663215 O 3.577527 0.119939 11.978406 -0.638852 O 5.309895 0.821306 3.301781 -0.680168 O 6.270204 2.587829 4.269125 -0.570953 O 2.383694 3.033432 7.678531 -0.706407 O 3.771336 1.360636 8.124406 -0.663216 O 4.365473 7.823061 5.572156 -0.638852 O 0.821306 2.633104 0.098656 -0.680168 O 2.587829 1.672796 1.066000 -0.570953 O 3.033432 5.559306 4.475406 -0.706407 O 1.360636 4.171664 4.921281 -0.663216 O 7.823061 3.577527 2.369031 -0.638852 O 7.121694 5.309895 6.504906 -0.680168 O 5.355171 6.270204 7.472250 -0.570953 O 4.909568 2.383694 10.881656 -0.706407 O 6.582364 3.771336 11.327531 -0.663215 O 0.119939 4.365473 8.775281 -0.638852 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 Mg 3.729477 0.936797 10.083438 1.420709 28.241095 0.41911897E+03 0.98470143E+04 10.641530 8.988807 -1.024443 1.803056 0.999434 18.675198 55.181526 0.360613 0.722933 -0.919265 0.015485 0.006931 -0.001211 0.017009 -0.146845 -0.034126 0.061491 0.129366 -0.226429 -0.142219 -0.069589 0.211808 12.070828 8.454578 3.963126 -0.381840 14.309948 -3.108468 13.447958 0.000024 2 Mg 4.213523 7.006203 3.677187 1.420707 28.241135 0.41911967E+03 0.98470351E+04 10.641541 8.988815 -1.024444 1.803055 0.999434 18.675210 55.181577 0.360612 0.722933 -0.919265 -0.015485 -0.006931 -0.001211 0.017009 -0.146846 0.034126 -0.061491 0.129366 -0.226430 -0.142219 -0.069590 0.211808 12.070840 8.454584 3.963128 0.381840 14.309962 3.108472 13.447975 0.000024 3 Mg 7.006203 3.729477 0.474062 1.420705 28.241189 0.41912069E+03 0.98470651E+04 10.641554 8.988826 -1.024445 1.803055 0.999434 18.675229 55.181652 0.360612 0.722933 -0.919265 -0.006931 0.015485 -0.001211 0.017008 0.146846 -0.061491 -0.034126 -0.129366 -0.226430 -0.142219 -0.069590 0.211809 12.070856 14.309979 -3.963134 3.108477 8.454595 -0.381841 13.447993 0.000024 4 Mg 0.936797 4.213523 6.880313 1.420706 28.241172 0.41912031E+03 0.98470539E+04 10.641550 8.988821 -1.024444 1.803055 0.999434 18.675224 55.181630 0.360612 0.722933 -0.919265 0.006931 -0.015485 -0.001211 0.017009 0.146846 0.061491 0.034126 -0.129366 -0.226430 -0.142219 -0.069590 0.211808 12.070852 14.309979 -3.963136 -3.108475 8.454593 0.381842 13.447983 0.000024 5 H 3.220886 0.585399 12.551125 0.415034 0.376721 0.21351495E+01 0.15688054E+02 1.003030 0.965007 -1.239088 2.448026 0.999837 2.382453 6.585197 0.509684 1.635551 -0.640322 -0.000096 0.003754 0.014641 0.015115 0.008731 0.000270 -0.003073 -0.004965 -0.012566 -0.008143 -0.003367 0.011511 1.026982 0.886709 -0.095823 -0.114378 1.155540 0.198166 1.038697 0.000003 6 H 2.366220 6.679269 12.751000 0.078004 1.363747 0.11460720E+02 0.12255071E+03 2.007657 1.956607 -1.122611 2.331417 0.994522 3.859169 11.114245 0.457273 1.252641 -0.715881 -0.032236 -0.003148 0.038624 0.050407 -0.001758 -0.014037 -0.003330 0.002463 -0.029489 -0.018627 0.004316 0.014311 2.025686 2.063948 0.043143 -0.404761 1.770542 -0.086307 2.242567 0.000012 7 H 4.905597 5.884969 11.722156 0.155183 0.995044 0.77476087E+01 0.75910386E+02 1.696686 1.665617 -0.961656 2.436329 0.997332 3.444460 9.825484 0.465542 1.342807 -0.696231 0.013550 0.009632 -0.016591 0.023487 0.006242 -0.004085 -0.000976 0.005379 0.007548 -0.008267 -0.000029 0.008296 1.710652 1.848173 -0.011160 -0.393966 1.486818 -0.041920 1.796963 0.000005 8 H 3.838852 4.816635 12.137281 0.166174 0.894667 0.69211938E+01 0.66742267E+02 1.646583 1.627032 -1.261369 2.305199 0.993972 3.600178 10.605237 0.442837 1.434307 -0.676493 -0.012924 -0.022741 -0.005902 0.026815 0.004111 -0.003221 -0.001211 -0.015094 -0.002031 -0.009213 -0.000125 0.009338 1.653294 1.489484 0.152040 0.033990 1.989610 0.124839 1.480788 -0.000000 9 H 4.722113 7.357601 6.144875 0.415034 0.376721 0.21351499E+01 0.15688060E+02 1.003030 0.965008 -1.239088 2.448026 0.999837 2.382454 6.585202 0.509684 1.635552 -0.640322 0.000096 -0.003754 0.014641 0.015115 0.008731 -0.000269 0.003073 -0.004965 -0.012566 -0.008143 -0.003367 0.011511 1.026983 0.886709 -0.095822 0.114378 1.155541 -0.198166 1.038697 0.000003 10 H 5.576780 1.263731 6.344750 0.078004 1.363749 0.11460742E+02 0.12255100E+03 2.007658 1.956608 -1.122611 2.331417 0.994522 3.859173 11.114257 0.457273 1.252640 -0.715881 0.032236 0.003148 0.038624 0.050407 -0.001758 0.014037 0.003330 0.002463 -0.029489 -0.018627 0.004316 0.014311 2.025687 2.063950 0.043143 0.404762 1.770543 0.086307 2.242568 0.000012 11 H 3.037403 2.058031 5.315906 0.155184 0.995043 0.77475984E+01 0.75910261E+02 1.696684 1.665615 -0.961656 2.436329 0.997332 3.444458 9.825477 0.465542 1.342807 -0.696231 -0.013550 -0.009632 -0.016591 0.023487 0.006242 0.004085 0.000976 0.005379 0.007548 -0.008267 -0.000029 0.008296 1.710650 1.848172 -0.011160 0.393966 1.486817 0.041920 1.796962 0.000005 12 H 4.104148 3.126365 5.731031 0.166174 0.894667 0.69211929E+01 0.66742259E+02 1.646583 1.627032 -1.261370 2.305199 0.993972 3.600178 10.605238 0.442837 1.434308 -0.676493 0.012924 0.022741 -0.005902 0.026815 0.004111 0.003221 0.001211 -0.015094 -0.002031 -0.009213 -0.000125 0.009338 1.653294 1.489484 0.152040 -0.033990 1.989610 -0.124839 1.480789 -0.000000 13 H 7.357601 3.220886 2.941750 0.415034 0.376721 0.21351507E+01 0.15688065E+02 1.003030 0.965007 -1.239087 2.448026 0.999837 2.382453 6.585196 0.509684 1.635551 -0.640322 -0.003754 -0.000096 0.014641 0.015115 -0.008731 0.003073 0.000270 0.004965 -0.012566 -0.008143 -0.003367 0.011511 1.026982 1.155541 0.095823 -0.198166 0.886709 -0.114378 1.038697 0.000003 14 H 1.263731 2.366220 3.141625 0.078004 1.363748 0.11460733E+02 0.12255087E+03 2.007657 1.956607 -1.122610 2.331417 0.994522 3.859171 11.114249 0.457273 1.252640 -0.715881 0.003148 -0.032236 0.038624 0.050407 0.001758 0.003330 -0.014037 -0.002463 -0.029489 -0.018627 0.004316 0.014311 2.025686 1.770542 -0.043143 0.086307 2.063949 -0.404761 2.242567 0.000012 15 H 2.058031 4.905597 2.112781 0.155183 0.995043 0.77475987E+01 0.75910266E+02 1.696685 1.665616 -0.961656 2.436329 0.997332 3.444458 9.825478 0.465542 1.342808 -0.696231 -0.009632 0.013550 -0.016591 0.023487 -0.006242 0.000976 -0.004085 -0.005379 0.007548 -0.008267 -0.000029 0.008296 1.710651 1.486818 0.011160 0.041920 1.848172 -0.393966 1.796962 0.000005 16 H 3.126365 3.838852 2.527906 0.166174 0.894667 0.69211890E+01 0.66742215E+02 1.646583 1.627032 -1.261369 2.305199 0.993972 3.600177 10.605236 0.442837 1.434308 -0.676492 0.022741 -0.012924 -0.005902 0.026815 -0.004111 0.001211 -0.003221 0.015094 -0.002031 -0.009213 -0.000125 0.009338 1.653294 1.989610 -0.152040 -0.124839 1.489484 0.033990 1.480788 -0.000000 17 H 0.585399 4.722113 9.348000 0.415034 0.376721 0.21351494E+01 0.15688055E+02 1.003030 0.965008 -1.239088 2.448025 0.999837 2.382454 6.585203 0.509684 1.635553 -0.640322 0.003754 0.000096 0.014641 0.015115 -0.008731 -0.003073 -0.000270 0.004965 -0.012566 -0.008143 -0.003367 0.011511 1.026983 1.155541 0.095822 0.198166 0.886709 0.114378 1.038697 0.000003 18 H 6.679269 5.576780 9.547875 0.078005 1.363748 0.11460728E+02 0.12255082E+03 2.007657 1.956607 -1.122611 2.331417 0.994522 3.859170 11.114250 0.457273 1.252641 -0.715881 -0.003148 0.032236 0.038624 0.050407 0.001758 -0.003330 0.014037 -0.002463 -0.029489 -0.018627 0.004316 0.014311 2.025686 1.770542 -0.043143 -0.086307 2.063949 0.404762 2.242567 0.000012 19 H 5.884969 3.037403 8.519031 0.155184 0.995043 0.77476013E+01 0.75910295E+02 1.696685 1.665616 -0.961656 2.436329 0.997332 3.444459 9.825480 0.465542 1.342807 -0.696231 0.009632 -0.013550 -0.016591 0.023487 -0.006242 -0.000976 0.004085 -0.005379 0.007548 -0.008267 -0.000029 0.008296 1.710650 1.486817 0.011160 -0.041920 1.848172 0.393966 1.796962 0.000005 20 H 4.816635 4.104148 8.934156 0.166175 0.894667 0.69211899E+01 0.66742220E+02 1.646582 1.627031 -1.261369 2.305199 0.993971 3.600177 10.605233 0.442837 1.434307 -0.676493 -0.022741 0.012924 -0.005902 0.026815 -0.004111 -0.001211 0.003221 0.015094 -0.002031 -0.009213 -0.000125 0.009338 1.653293 1.989609 -0.152040 0.124839 1.489484 -0.033990 1.480788 -0.000000 21 C 2.382900 6.383789 10.699719 0.571563 22.537130 0.26224015E+03 0.54757184E+04 7.251196 5.706139 -0.061104 2.028920 0.999251 22.546987 62.657467 0.630010 0.465604 -1.026897 -0.023848 -0.021876 -0.090040 0.095679 -0.101231 -0.024675 0.027186 0.074320 -0.113206 -0.090394 -0.043775 0.134170 8.063566 6.756492 3.096202 1.290828 8.626944 -0.575274 8.807261 0.000011 22 C 3.037403 6.727721 12.038625 0.130519 24.611701 0.35809662E+03 0.80268448E+04 7.435779 6.315414 -0.309275 1.932616 0.998533 25.642766 72.173458 0.654224 0.417671 -1.062539 0.127224 0.070104 0.049067 0.153323 0.018541 -0.021562 -0.005906 -0.070039 -0.223788 -0.080238 0.002506 0.077732 8.178617 7.044272 -0.369939 1.377849 9.083319 -0.331492 8.408260 0.000008 23 C 4.167692 5.709428 12.326906 -0.427788 31.724182 0.52211438E+03 0.12877467E+05 8.737655 7.556191 -0.346175 1.870399 0.997377 32.092325 95.162190 0.605578 0.410083 -1.066000 -0.054770 0.056417 -0.012272 0.079582 0.001730 -0.015323 -0.000016 -0.031730 -0.065423 -0.030883 0.004003 0.026880 9.560393 8.708549 -2.171198 1.918903 8.838266 -0.858532 11.134365 0.000001 24 C 4.682399 5.745966 0.928906 0.750199 20.173981 0.22127316E+03 0.44558755E+04 6.966109 5.377431 -0.227754 2.004960 0.999059 20.786109 57.892787 0.620654 0.490063 -1.007542 0.012287 0.011268 0.043071 0.046185 0.073480 -0.009738 -0.040075 -0.019002 -0.154915 -0.073723 -0.034650 0.108373 7.856633 7.005624 -2.992066 0.833461 7.273418 0.732131 9.290855 0.000005 25 C 5.560100 1.559211 4.293469 0.571562 22.537133 0.26224017E+03 0.54757189E+04 7.251196 5.706140 -0.061103 2.028921 0.999251 22.546984 62.657455 0.630010 0.465604 -1.026897 0.023848 0.021876 -0.090040 0.095679 -0.101231 0.024675 -0.027186 0.074320 -0.113205 -0.090395 -0.043775 0.134170 8.063567 6.756494 3.096205 -1.290827 8.626946 0.575274 8.807261 0.000011 26 C 4.905597 1.215279 5.632375 0.130519 24.611707 0.35809672E+03 0.80268479E+04 7.435780 6.315415 -0.309276 1.932616 0.998533 25.642773 72.173485 0.654224 0.417671 -1.062539 -0.127224 -0.070104 0.049067 0.153323 0.018541 0.021562 0.005907 -0.070039 -0.223788 -0.080238 0.002506 0.077732 8.178618 7.044273 -0.369939 -1.377849 9.083320 0.331492 8.408262 0.000008 27 C 3.775308 2.233572 5.920656 -0.427788 31.724185 0.52211446E+03 0.12877469E+05 8.737656 7.556191 -0.346175 1.870399 0.997377 32.092326 95.162194 0.605578 0.410083 -1.066000 0.054770 -0.056417 -0.012273 0.079582 0.001729 0.015323 0.000016 -0.031730 -0.065422 -0.030883 0.004003 0.026880 9.560395 8.708550 -2.171199 -1.918905 8.838267 0.858533 11.134366 0.000001 28 C 3.260601 2.197034 7.335156 0.750200 20.173980 0.22127314E+03 0.44558751E+04 6.966109 5.377431 -0.227755 2.004959 0.999059 20.786112 57.892804 0.620654 0.490063 -1.007542 -0.012287 -0.011268 0.043071 0.046185 0.073480 0.009738 0.040074 -0.019002 -0.154916 -0.073723 -0.034650 0.108373 7.856633 7.005626 -2.992067 -0.833462 7.273419 -0.732130 9.290854 0.000005 29 C 1.559211 2.382900 1.090344 0.571562 22.537129 0.26224013E+03 0.54757178E+04 7.251196 5.706139 -0.061104 2.028920 0.999251 22.546984 62.657456 0.630010 0.465604 -1.026897 0.021876 -0.023848 -0.090040 0.095679 0.101231 -0.027186 -0.024675 -0.074320 -0.113206 -0.090394 -0.043776 0.134170 8.063566 8.626945 -3.096202 0.575275 6.756491 1.290828 8.807261 0.000012 30 C 1.215279 3.037403 2.429250 0.130519 24.611697 0.35809654E+03 0.80268427E+04 7.435778 6.315413 -0.309275 1.932616 0.998533 25.642763 72.173445 0.654224 0.417671 -1.062539 -0.070104 0.127224 0.049067 0.153323 -0.018541 0.005907 -0.021562 0.070039 -0.223788 -0.080238 0.002506 0.077732 8.178616 9.083317 0.369939 0.331492 7.044271 1.377849 8.408260 0.000008 31 C 2.233572 4.167692 2.717531 -0.427788 31.724187 0.52211450E+03 0.12877470E+05 8.737655 7.556191 -0.346175 1.870399 0.997377 32.092326 95.162191 0.605578 0.410083 -1.066000 -0.056417 -0.054770 -0.012273 0.079582 -0.001730 0.000016 -0.015323 0.031730 -0.065422 -0.030883 0.004003 0.026880 9.560394 8.838266 2.171199 0.858532 8.708549 1.918904 11.134366 0.000001 32 C 2.197034 4.682399 4.132031 0.750199 20.173977 0.22127312E+03 0.44558745E+04 6.966109 5.377431 -0.227756 2.004959 0.999059 20.786109 57.892792 0.620654 0.490063 -1.007542 -0.011268 0.012287 0.043071 0.046185 -0.073480 0.040074 -0.009738 0.019002 -0.154916 -0.073723 -0.034650 0.108373 7.856632 7.273418 2.992066 -0.732131 7.005624 0.833462 9.290854 0.000005 33 C 6.383789 5.560100 7.496594 0.571563 22.537137 0.26224023E+03 0.54757206E+04 7.251197 5.706140 -0.061103 2.028921 0.999251 22.546988 62.657468 0.630010 0.465604 -1.026897 -0.021876 0.023848 -0.090040 0.095679 0.101231 0.027186 0.024675 -0.074320 -0.113205 -0.090394 -0.043775 0.134170 8.063567 8.626947 -3.096206 -0.575274 6.756495 -1.290827 8.807261 0.000012 34 C 6.727721 4.905597 8.835500 0.130519 24.611711 0.35809679E+03 0.80268497E+04 7.435781 6.315415 -0.309276 1.932616 0.998533 25.642775 72.173492 0.654224 0.417671 -1.062539 0.070104 -0.127224 0.049067 0.153323 -0.018541 -0.005907 0.021562 0.070039 -0.223788 -0.080238 0.002506 0.077732 8.178619 9.083322 0.369939 -0.331493 7.044273 -1.377849 8.408262 0.000007 35 C 5.709428 3.775308 9.123781 -0.427789 31.724201 0.52211477E+03 0.12877479E+05 8.737659 7.556195 -0.346176 1.870398 0.997377 32.092337 95.162240 0.605577 0.410083 -1.066000 0.056417 0.054770 -0.012273 0.079582 -0.001729 -0.000016 0.015323 0.031730 -0.065422 -0.030883 0.004003 0.026880 9.560399 8.838271 2.171201 -0.858533 8.708553 -1.918906 11.134372 0.000001 36 C 5.745966 3.260601 10.538281 0.750199 20.173982 0.22127316E+03 0.44558755E+04 6.966109 5.377431 -0.227754 2.004960 0.999059 20.786110 57.892789 0.620654 0.490063 -1.007542 0.011268 -0.012287 0.043071 0.046185 -0.073480 -0.040074 0.009738 0.019002 -0.154915 -0.073723 -0.034650 0.108373 7.856633 7.273418 2.992066 0.732131 7.005624 -0.833462 9.290855 0.000005 37 O 2.633104 7.121694 9.708031 -0.680168 34.372714 0.53859813E+03 0.12910005E+05 8.149148 7.010158 0.683378 2.230733 0.999574 29.070816 75.471057 0.746831 0.342154 -1.156638 -0.048055 -0.103197 -0.029841 0.117683 -0.037845 -0.059841 -0.064045 0.005040 0.010238 -0.108367 0.036222 0.072145 8.762063 6.168047 2.233934 -1.052686 10.297846 -3.354202 9.820297 0.000013 38 O 1.672796 5.355171 10.675375 -0.570953 34.401211 0.50273267E+03 0.11827731E+05 8.273316 6.850156 0.863025 2.327161 0.999179 27.186759 69.602081 0.743784 0.350022 -1.151713 0.018409 0.013934 -0.043003 0.048809 0.029762 0.008379 0.021672 -0.004277 -0.298419 -0.102635 0.020480 0.082155 9.189832 10.344357 5.069286 1.817751 10.584494 1.252983 6.640646 0.000011 39 O 5.559306 4.909568 1.272281 -0.706406 38.994955 0.56165375E+03 0.13575384E+05 8.935683 7.142758 0.773071 2.273849 0.998687 28.696670 74.290101 0.743923 0.340639 -1.160402 -0.059713 0.030818 0.054730 0.086665 0.004347 0.008767 -0.063681 -0.003043 -0.238854 -0.107618 0.038932 0.068686 10.128608 12.969916 -6.377202 0.820193 10.673966 -0.845618 6.741942 0.000003 40 O 4.171664 6.582364 1.718156 -0.663215 39.841720 0.59363177E+03 0.14573519E+05 9.228786 7.466505 0.436249 2.191221 0.994188 28.196813 73.983842 0.708451 0.352167 -1.148796 0.014331 0.021643 -0.092596 0.096166 0.029683 -0.048288 0.019925 -0.057857 -0.140825 -0.086666 0.021745 0.064921 10.383152 6.739515 -1.942977 -1.747900 10.257358 4.569427 14.152582 0.000009 41 O 3.577527 0.119939 11.978406 -0.638852 33.564027 0.53751082E+03 0.13026168E+05 8.502821 7.280173 -0.178558 1.990086 0.997688 28.198538 76.423115 0.683517 0.369766 -1.121460 -0.014360 -0.151636 0.069496 0.167420 0.045524 -0.012461 0.028301 -0.197448 -0.194382 -0.090666 -0.053452 0.144118 9.419020 5.804154 1.193405 -0.935879 14.121676 -0.384545 8.331229 0.000011 42 O 5.309895 0.821306 3.301781 -0.680168 34.372678 0.53859736E+03 0.12909981E+05 8.149143 7.010153 0.683378 2.230733 0.999574 29.070797 75.470989 0.746832 0.342154 -1.156638 0.048056 0.103197 -0.029842 0.117683 -0.037844 0.059841 0.064045 0.005040 0.010237 -0.108366 0.036222 0.072145 8.762058 6.168044 2.233935 1.052689 10.297840 3.354200 9.820289 0.000013 43 O 6.270204 2.587829 4.269125 -0.570953 34.401203 0.50273250E+03 0.11827726E+05 8.273314 6.850154 0.863026 2.327162 0.999179 27.186757 69.602069 0.743784 0.350022 -1.151714 -0.018409 -0.013935 -0.043004 0.048810 0.029762 -0.008379 -0.021672 -0.004277 -0.298419 -0.102635 0.020480 0.082155 9.189830 10.344355 5.069285 -1.817751 10.584490 -1.252983 6.640645 0.000011 44 O 2.383694 3.033432 7.678531 -0.706407 38.995021 0.56165473E+03 0.13575414E+05 8.935694 7.142765 0.773068 2.273848 0.998687 28.696689 74.290175 0.743923 0.340639 -1.160402 0.059713 -0.030818 0.054729 0.086664 0.004347 -0.008767 0.063681 -0.003043 -0.238854 -0.107618 0.038932 0.068686 10.128623 12.969937 -6.377214 -0.820195 10.673982 0.845620 6.741949 0.000003 45 O 3.771336 1.360636 8.124406 -0.663216 39.841785 0.59363307E+03 0.14573560E+05 9.228798 7.466515 0.436246 2.191219 0.994188 28.196836 73.983936 0.708450 0.352167 -1.148796 -0.014331 -0.021643 -0.092596 0.096166 0.029683 0.048288 -0.019925 -0.057857 -0.140825 -0.086666 0.021745 0.064921 10.383165 6.739524 -1.942981 1.747902 10.257373 -4.569431 14.152596 0.000009 46 O 4.365473 7.823061 5.572156 -0.638852 33.564024 0.53751071E+03 0.13026165E+05 8.502821 7.280172 -0.178558 1.990086 0.997688 28.198539 76.423121 0.683517 0.369766 -1.121460 0.014360 0.151636 0.069495 0.167419 0.045523 0.012462 -0.028301 -0.197449 -0.194382 -0.090667 -0.053452 0.144118 9.419020 5.804153 1.193405 0.935878 14.121677 0.384543 8.331229 0.000011 47 O 0.821306 2.633104 0.098656 -0.680168 34.372685 0.53859753E+03 0.12909986E+05 8.149143 7.010154 0.683379 2.230733 0.999574 29.070805 75.471012 0.746832 0.342154 -1.156638 0.103196 -0.048055 -0.029841 0.117683 0.037844 0.064045 -0.059841 -0.005039 0.010237 -0.108366 0.036222 0.072144 8.762058 10.297840 -2.233933 3.354201 6.168044 -1.052686 9.820290 0.000013 48 O 2.587829 1.672796 1.066000 -0.570953 34.401190 0.50273232E+03 0.11827721E+05 8.273312 6.850153 0.863026 2.327162 0.999179 27.186753 69.602055 0.743784 0.350022 -1.151714 -0.013934 0.018409 -0.043003 0.048809 -0.029762 -0.021672 0.008379 0.004277 -0.298419 -0.102635 0.020480 0.082155 9.189828 10.584488 -5.069283 -1.252982 10.344351 1.817750 6.640643 0.000011 49 O 3.033432 5.559306 4.475406 -0.706407 38.994993 0.56165439E+03 0.13575403E+05 8.935689 7.142762 0.773070 2.273849 0.998687 28.696685 74.290152 0.743923 0.340639 -1.160402 -0.030818 -0.059713 0.054729 0.086664 -0.004348 0.063681 0.008767 0.003043 -0.238854 -0.107618 0.038932 0.068686 10.128615 10.673973 6.377207 0.845619 12.969926 0.820193 6.741947 0.000003 50 O 1.360636 4.171664 4.921281 -0.663216 39.841753 0.59363245E+03 0.14573540E+05 9.228792 7.466510 0.436248 2.191220 0.994188 28.196825 73.983890 0.708451 0.352167 -1.148796 -0.021643 0.014331 -0.092596 0.096166 -0.029683 -0.019925 -0.048288 0.057857 -0.140824 -0.086666 0.021745 0.064921 10.383158 10.257366 1.942979 -4.569429 6.739519 -1.747901 14.152589 0.000009 51 O 7.823061 3.577527 2.369031 -0.638852 33.563998 0.53751025E+03 0.13026151E+05 8.502816 7.280168 -0.178557 1.990087 0.997688 28.198525 76.423063 0.683517 0.369766 -1.121460 0.151636 -0.014360 0.069495 0.167419 -0.045523 -0.028301 -0.012462 0.197449 -0.194382 -0.090667 -0.053452 0.144118 9.419013 14.121665 -1.193403 0.384543 5.804151 -0.935878 8.331224 0.000011 52 O 7.121694 5.309895 6.504906 -0.680168 34.372681 0.53859744E+03 0.12909984E+05 8.149143 7.010154 0.683379 2.230733 0.999574 29.070799 75.470995 0.746832 0.342154 -1.156638 -0.103197 0.048055 -0.029841 0.117683 0.037844 -0.064045 0.059841 -0.005040 0.010238 -0.108366 0.036222 0.072145 8.762058 10.297841 -2.233935 -3.354199 6.168045 1.052688 9.820289 0.000014 53 O 5.355171 6.270204 7.472250 -0.570953 34.401216 0.50273270E+03 0.11827732E+05 8.273317 6.850156 0.863025 2.327161 0.999179 27.186759 69.602082 0.743784 0.350022 -1.151713 0.013934 -0.018409 -0.043004 0.048810 -0.029762 0.021672 -0.008379 0.004277 -0.298419 -0.102635 0.020480 0.082155 9.189834 10.584495 -5.069288 1.252984 10.344360 -1.817753 6.640647 0.000012 54 O 4.909568 2.383694 10.881656 -0.706407 38.994986 0.56165422E+03 0.13575398E+05 8.935688 7.142761 0.773070 2.273849 0.998687 28.696681 74.290140 0.743923 0.340639 -1.160402 0.030818 0.059713 0.054730 0.086665 -0.004348 -0.063680 -0.008767 0.003043 -0.238853 -0.107618 0.038932 0.068686 10.128615 10.673974 6.377208 -0.845619 12.969926 -0.820194 6.741946 0.000003 55 O 6.582364 3.771336 11.327531 -0.663215 39.841713 0.59363162E+03 0.14573515E+05 9.228785 7.466504 0.436248 2.191221 0.994188 28.196808 73.983828 0.708451 0.352167 -1.148796 0.021643 -0.014331 -0.092596 0.096165 -0.029683 0.019925 0.048288 0.057857 -0.140824 -0.086666 0.021745 0.064921 10.383151 10.257358 1.942977 4.569426 6.739514 1.747900 14.152581 0.000009 56 O 0.119939 4.365473 8.775281 -0.638852 33.564031 0.53751082E+03 0.13026169E+05 8.502822 7.280173 -0.178559 1.990086 0.997688 28.198541 76.423133 0.683517 0.369766 -1.121460 -0.151636 0.014360 0.069495 0.167419 -0.045523 0.028301 0.012462 0.197449 -0.194382 -0.090667 -0.053452 0.144118 9.419022 14.121681 -1.193406 -0.384545 5.804154 0.935878 8.331232 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000463 The total net atomic charge of the unit cell is 0.000000 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= 9548 The rms potential error without charges in kcal/mol is= 4.17338 The rms potential error with partial charges in kcal/mol is= 0.54567 The RRMSE value at monopole order= 0.13075 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54958 The RRMSE value at monopole order with cloud penetration is= 0.13169 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36294 The RRMSE value at dipole order= 0.08696 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36760 The RRMSE value at dipole order with cloud penetration= 0.08808 ****************************************************** 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.