72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.324000 0.000000 0.000000 }, { 0.000000 11.818000 0.000000 }, { 0.000000 0.000000 11.915000 }] Cd 0.973908 11.723456 10.294560 0.919137 Cd 7.308472 6.145360 10.485200 0.801339 Cd 7.350092 0.094544 4.337060 0.919137 Cd 1.015528 5.672640 4.527700 0.801339 Cd 3.188092 5.814456 10.294560 0.919137 Cd 5.177528 0.236360 10.485200 0.801339 Cd 5.135908 6.003544 4.337060 0.919137 Cd 3.146472 11.581640 4.527700 0.801339 C 6.043224 8.922590 10.437540 0.141421 C 7.499924 9.265312 10.425625 0.509053 C 3.953900 0.059090 1.489375 0.129745 C 5.385628 0.106362 1.906400 0.542874 C 2.280776 2.895410 4.480040 0.141421 C 0.824076 2.552688 4.468125 0.509053 C 4.370100 11.758910 7.446875 0.129745 C 2.938372 11.711638 7.863900 0.542874 C 6.442776 3.013590 10.437540 0.141421 C 4.986076 3.356312 10.425625 0.509053 C 0.208100 5.968090 1.489375 0.129745 C 7.100372 6.015362 1.906400 0.542874 C 1.881224 8.804410 4.480040 0.141421 C 3.337924 8.461688 4.468125 0.509053 C 8.115900 5.849910 7.446875 0.129745 C 1.223628 5.802638 7.863900 0.542874 N 5.502164 7.658064 10.461370 -0.239946 N 4.197627 7.740790 10.449455 -0.012091 N 3.925598 9.017134 10.354135 -0.040647 N 4.994400 9.797122 10.354135 -0.174811 N 3.504404 11.699820 0.206129 -0.194355 N 2.205860 11.581640 0.324088 -0.041815 N 1.781336 11.699820 1.560865 -0.029124 N 2.830160 0.141816 2.275765 -0.214254 N 2.821836 4.159936 4.503870 -0.239946 N 4.126373 4.077210 4.491955 -0.012091 N 4.398402 2.800866 4.396635 -0.040646 N 3.329600 2.020878 4.396635 -0.174811 N 4.819596 0.118180 6.163629 -0.194355 N 6.118140 0.236360 6.281588 -0.041815 N 6.542664 0.118180 7.518365 -0.029124 N 5.493840 11.676184 8.233265 -0.214254 N 6.983836 1.749064 10.461370 -0.239946 N -0.035627 1.831790 10.449455 -0.012090 N 0.236402 3.108134 10.354135 -0.040647 N 7.491600 3.888122 10.354135 -0.174811 N 0.657596 5.790820 0.206129 -0.194354 N 1.956140 5.672640 0.324088 -0.041815 N 2.380664 5.790820 1.560865 -0.029124 N 1.331840 6.050816 2.275765 -0.214254 N 1.340164 10.068936 4.503870 -0.239946 N 0.035627 9.986210 4.491955 -0.012090 N 8.087598 8.709866 4.396635 -0.040647 N 0.832400 7.929878 4.396635 -0.174811 N 7.666404 6.027180 6.163629 -0.194354 N 6.367860 6.145360 6.281588 -0.041815 N 5.943336 6.027180 7.518365 -0.029124 N 6.992160 5.767184 8.233265 -0.214254 O 0.091564 8.674412 9.865620 -0.481329 O 7.749644 10.388022 11.154823 -0.560117 O 6.376184 0.000000 1.215330 -0.465624 O 5.585404 0.283632 3.240880 -0.589456 O 8.232436 3.143588 3.908120 -0.481329 O 0.574356 1.429978 5.197323 -0.560117 O 1.947816 0.000000 7.172830 -0.465624 O 2.738596 11.534368 9.198380 -0.589456 O 4.070436 2.765412 9.865620 -0.481329 O 4.736356 4.479022 11.154823 -0.560117 O 6.109816 5.909000 1.215330 -0.465624 O 6.900596 6.192632 3.240880 -0.589456 O 4.253564 9.052588 3.908120 -0.481329 O 3.587644 7.338978 5.197323 -0.560117 O 2.214184 5.909000 7.172830 -0.465624 O 1.423404 5.625368 9.198380 -0.589456 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 Cd 0.973908 11.723456 10.294560 0.919137 175.455417 0.44525808E+04 0.17043627E+06 23.703521 20.732868 0.618953 1.920953 0.996850 78.318695 211.226177 0.441995 0.362025 -1.210923 0.005512 -0.075451 -0.061627 0.097576 0.053343 -0.058262 0.036161 0.106796 -0.074718 -0.105757 0.003120 0.102636 25.941400 33.835139 -1.665836 -2.754938 22.742862 -0.830601 21.246198 0.000007 2 Cd 7.308472 6.145360 10.485200 0.801339 203.672387 0.54872903E+04 0.22109879E+06 26.713720 23.571152 1.038279 1.986400 0.999223 83.559561 230.506800 0.400353 0.379695 -1.197707 0.027432 0.037183 0.041418 0.062053 0.124206 -0.088587 0.001905 -0.018607 -0.030292 -0.153066 -0.000079 0.153146 29.312627 22.403633 -4.879235 2.931571 33.853927 -0.624141 31.680319 0.000011 3 Cd 7.350092 0.094544 4.337060 0.919137 175.455411 0.44525806E+04 0.17043626E+06 23.703520 20.732867 0.618953 1.920953 0.996850 78.318694 211.226172 0.441995 0.362025 -1.210923 -0.005512 0.075450 -0.061627 0.097576 0.053344 0.058262 -0.036161 0.106796 -0.074718 -0.105757 0.003120 0.102636 25.941399 33.835137 -1.665836 2.754938 22.742861 0.830601 21.246197 0.000007 4 Cd 1.015528 5.672640 4.527700 0.801339 203.672405 0.54872909E+04 0.22109882E+06 26.713722 23.571154 1.038278 1.986400 0.999223 83.559569 230.506828 0.400353 0.379695 -1.197707 -0.027432 -0.037183 0.041418 0.062053 0.124206 0.088587 -0.001905 -0.018607 -0.030293 -0.153066 -0.000079 0.153146 29.312629 22.403636 -4.879236 -2.931572 33.853930 0.624141 31.680322 0.000011 5 Cd 3.188092 5.814456 10.294560 0.919137 175.455426 0.44525809E+04 0.17043628E+06 23.703522 20.732868 0.618953 1.920953 0.996850 78.318697 211.226183 0.441995 0.362025 -1.210923 -0.005512 -0.075450 -0.061627 0.097576 -0.053344 0.058262 0.036161 0.106796 -0.074718 -0.105757 0.003120 0.102636 25.941401 33.835140 1.665836 2.754938 22.742863 -0.830601 21.246198 0.000007 6 Cd 5.177528 0.236360 10.485200 0.801339 203.672388 0.54872903E+04 0.22109879E+06 26.713720 23.571152 1.038278 1.986400 0.999223 83.559560 230.506798 0.400353 0.379695 -1.197707 -0.027432 0.037183 0.041418 0.062053 -0.124206 0.088587 0.001905 -0.018607 -0.030293 -0.153066 -0.000079 0.153146 29.312627 22.403633 4.879235 -2.931571 33.853929 -0.624141 31.680319 0.000011 7 Cd 5.135908 6.003544 4.337060 0.919137 175.455425 0.44525808E+04 0.17043628E+06 23.703521 20.732868 0.618953 1.920953 0.996850 78.318698 211.226183 0.441995 0.362025 -1.210923 0.005512 0.075451 -0.061626 0.097576 -0.053343 -0.058262 -0.036161 0.106795 -0.074719 -0.105757 0.003120 0.102636 25.941400 33.835140 1.665837 -2.754939 22.742862 0.830601 21.246198 0.000007 8 Cd 3.146472 11.581640 4.527700 0.801339 203.672394 0.54872906E+04 0.22109880E+06 26.713719 23.571151 1.038279 1.986400 0.999223 83.559561 230.506796 0.400353 0.379695 -1.197707 0.027432 -0.037183 0.041418 0.062053 -0.124206 -0.088587 -0.001905 -0.018607 -0.030293 -0.153066 -0.000079 0.153146 29.312626 22.403632 4.879235 2.931571 33.853927 0.624141 31.680318 0.000011 9 C 6.043224 8.922590 10.437540 0.141421 31.952115 0.39862056E+03 0.91837680E+04 8.951931 6.826426 0.078157 2.041032 0.999678 26.422379 75.552118 0.606438 0.438388 -1.049089 -0.049164 0.002130 0.008462 0.049932 0.005786 -0.002491 0.017965 -0.029030 0.245519 -0.056809 -0.027952 0.084760 10.103346 15.137880 1.678694 0.251026 10.594821 -0.121856 4.577338 0.000003 10 C 7.499924 9.265312 10.425625 0.509053 24.969299 0.29255414E+03 0.62851927E+04 7.741885 6.013915 0.088400 2.066952 0.999695 23.653772 66.924086 0.614970 0.463596 -1.026840 0.051981 0.030548 0.022395 0.064318 -0.014110 0.030135 -0.076929 -0.045501 0.246794 -0.069948 -0.059625 0.129573 8.540317 11.340363 0.483571 -0.776050 8.767450 2.138489 5.513139 0.000009 11 C 3.953900 0.059090 1.489375 0.129745 32.042100 0.39894286E+03 0.91786801E+04 8.930127 6.799101 0.099236 2.047107 0.999701 26.364871 74.952348 0.612651 0.434534 -1.053054 -0.049537 -0.008571 0.000341 0.050274 -0.004920 -0.002008 0.011010 -0.110743 -0.048090 -0.047650 -0.017470 0.065120 10.109766 14.922322 0.451647 2.435717 4.629484 0.630970 10.777492 0.000004 12 C 5.385628 0.106362 1.906400 0.542874 24.464901 0.26780601E+03 0.56311171E+04 7.647307 5.756979 0.157863 2.102930 0.999549 22.856755 64.101992 0.627670 0.464088 -1.025957 0.049118 0.002200 0.049599 0.069840 0.003285 0.002601 -0.005344 -0.203942 -0.148487 -0.077535 -0.049396 0.126931 8.595159 11.338476 -0.027345 0.215002 4.225204 0.633561 10.221798 0.000007 13 C 2.280776 2.895410 4.480040 0.141421 31.952115 0.39862055E+03 0.91837678E+04 8.951931 6.826426 0.078157 2.041032 0.999678 26.422379 75.552119 0.606438 0.438388 -1.049089 0.049164 -0.002130 0.008462 0.049932 0.005786 0.002491 -0.017965 -0.029030 0.245520 -0.056809 -0.027952 0.084760 10.103346 15.137880 1.678694 -0.251026 10.594822 0.121856 4.577338 0.000003 14 C 0.824076 2.552688 4.468125 0.509053 24.969300 0.29255416E+03 0.62851933E+04 7.741886 6.013915 0.088400 2.066952 0.999695 23.653773 66.924089 0.614970 0.463596 -1.026840 -0.051981 -0.030548 0.022395 0.064318 -0.014110 -0.030135 0.076929 -0.045501 0.246794 -0.069948 -0.059625 0.129573 8.540317 11.340363 0.483571 0.776050 8.767451 -2.138489 5.513139 0.000008 15 C 4.370100 11.758910 7.446875 0.129745 32.042100 0.39894286E+03 0.91786802E+04 8.930127 6.799101 0.099236 2.047107 0.999701 26.364871 74.952349 0.612651 0.434534 -1.053054 0.049537 0.008571 0.000341 0.050274 -0.004920 0.002008 -0.011010 -0.110742 -0.048090 -0.047650 -0.017470 0.065120 10.109766 14.922323 0.451647 -2.435717 4.629484 -0.630970 10.777492 0.000004 16 C 2.938372 11.711638 7.863900 0.542874 24.464902 0.26780603E+03 0.56311177E+04 7.647307 5.756979 0.157863 2.102930 0.999549 22.856756 64.101995 0.627670 0.464088 -1.025957 -0.049118 -0.002200 0.049599 0.069840 0.003285 -0.002601 0.005344 -0.203942 -0.148488 -0.077535 -0.049396 0.126931 8.595160 11.338476 -0.027345 -0.215002 4.225204 -0.633561 10.221798 0.000007 17 C 6.442776 3.013590 10.437540 0.141421 31.952121 0.39862063E+03 0.91837702E+04 8.951932 6.826427 0.078157 2.041032 0.999678 26.422382 75.552130 0.606438 0.438388 -1.049089 0.049164 0.002130 0.008462 0.049932 -0.005786 0.002491 0.017965 -0.029030 0.245519 -0.056809 -0.027952 0.084760 10.103348 15.137882 -1.678694 -0.251026 10.594823 -0.121856 4.577338 0.000004 18 C 4.986076 3.356312 10.425625 0.509053 24.969302 0.29255418E+03 0.62851940E+04 7.741886 6.013916 0.088400 2.066952 0.999695 23.653775 66.924100 0.614970 0.463596 -1.026839 -0.051981 0.030549 0.022395 0.064318 0.014110 -0.030135 -0.076929 -0.045502 0.246794 -0.069948 -0.059625 0.129573 8.540318 11.340364 -0.483571 0.776050 8.767452 2.138489 5.513140 0.000009 19 C 0.208100 5.968090 1.489375 0.129745 32.042101 0.39894286E+03 0.91786802E+04 8.930127 6.799101 0.099236 2.047107 0.999701 26.364871 74.952350 0.612651 0.434534 -1.053054 0.049537 -0.008571 0.000341 0.050274 0.004920 0.002008 0.011010 -0.110742 -0.048090 -0.047650 -0.017470 0.065120 10.109767 14.922323 -0.451647 -2.435718 4.629484 0.630970 10.777492 0.000004 20 C 7.100372 6.015362 1.906400 0.542874 24.464904 0.26780605E+03 0.56311182E+04 7.647308 5.756980 0.157862 2.102930 0.999549 22.856757 64.102002 0.627670 0.464088 -1.025957 -0.049118 0.002201 0.049599 0.069840 -0.003285 -0.002601 -0.005344 -0.203942 -0.148488 -0.077535 -0.049396 0.126931 8.595161 11.338478 0.027345 -0.215002 4.225205 0.633561 10.221799 0.000007 21 C 1.881224 8.804410 4.480040 0.141421 31.952115 0.39862056E+03 0.91837681E+04 8.951931 6.826426 0.078157 2.041032 0.999678 26.422379 75.552119 0.606438 0.438388 -1.049089 -0.049164 -0.002130 0.008462 0.049932 -0.005786 -0.002491 -0.017965 -0.029030 0.245520 -0.056809 -0.027952 0.084760 10.103346 15.137879 -1.678694 0.251026 10.594822 0.121856 4.577338 0.000004 22 C 3.337924 8.461688 4.468125 0.509053 24.969296 0.29255411E+03 0.62851918E+04 7.741885 6.013915 0.088401 2.066952 0.999695 23.653770 66.924075 0.614970 0.463596 -1.026840 0.051981 -0.030548 0.022395 0.064318 0.014110 0.030135 0.076929 -0.045501 0.246794 -0.069948 -0.059625 0.129573 8.540316 11.340361 -0.483571 -0.776050 8.767449 -2.138489 5.513138 0.000009 23 C 8.115900 5.849910 7.446875 0.129745 32.042104 0.39894291E+03 0.91786817E+04 8.930128 6.799102 0.099236 2.047107 0.999701 26.364873 74.952359 0.612651 0.434534 -1.053054 -0.049537 0.008571 0.000341 0.050274 0.004920 -0.002008 -0.011010 -0.110742 -0.048090 -0.047650 -0.017470 0.065120 10.109767 14.922325 -0.451648 2.435718 4.629484 -0.630970 10.777493 0.000004 24 C 1.223628 5.802638 7.863900 0.542874 24.464902 0.26780603E+03 0.56311177E+04 7.647308 5.756979 0.157863 2.102930 0.999549 22.856756 64.101996 0.627670 0.464088 -1.025957 0.049118 -0.002200 0.049599 0.069840 -0.003285 0.002601 0.005344 -0.203942 -0.148488 -0.077535 -0.049397 0.126931 8.595160 11.338477 0.027345 0.215002 4.225204 -0.633561 10.221798 0.000007 25 N 5.502164 7.658064 10.461370 -0.239946 36.218699 0.54903565E+03 0.13456145E+05 9.151183 7.599713 0.191090 2.067313 0.998337 28.820595 80.093599 0.633521 0.394480 -1.096913 -0.123444 0.116744 0.005109 0.169981 0.047565 -0.012667 -0.000345 0.066369 0.139077 -0.081420 0.027896 0.053524 10.031594 11.814210 0.045373 0.048880 13.111963 -0.183122 5.168608 0.000002 26 N 4.197627 7.740790 10.449455 -0.012091 26.655600 0.35640440E+03 0.77844496E+04 7.228605 5.945204 0.471790 2.217009 0.999321 24.270122 62.194911 0.754049 0.371896 -1.121227 0.135350 0.109376 0.001530 0.174026 -0.046556 0.016339 -0.003535 0.033207 0.078568 -0.063014 0.015413 0.047601 7.941775 8.980272 1.674078 -0.063862 10.676709 -0.248949 4.168345 0.000004 27 N 3.925598 9.017134 10.354135 -0.040647 26.907448 0.38771860E+03 0.86608905E+04 7.311816 6.263606 0.759322 2.270617 0.999124 25.565625 66.563691 0.722598 0.379458 -1.114014 0.290429 -0.078693 0.005471 0.300951 0.088727 -0.006264 -0.002837 -0.239759 0.257299 -0.192118 0.084847 0.107272 7.783577 8.278046 0.138718 0.069170 10.705917 -0.360890 4.366767 0.000003 28 N 4.994400 9.797122 10.354135 -0.174811 33.989433 0.50813605E+03 0.12206404E+05 8.776988 7.318438 -0.023717 2.018973 0.998858 27.522297 75.547420 0.645075 0.395265 -1.097144 -0.023584 -0.126335 0.002493 0.128541 0.004723 0.010789 0.006301 0.085781 0.137483 -0.066357 0.016128 0.050229 9.621816 9.727408 -0.831409 0.110654 13.835394 -0.534080 5.302645 0.000003 29 N 3.504404 11.699820 0.206129 -0.194355 34.165335 0.51004983E+03 0.12258559E+05 8.789846 7.317627 0.194687 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-0.118611 0.026093 0.092519 8.888210 10.760823 0.621851 3.828588 5.401329 0.545566 10.502479 0.000003 68 O 6.900596 6.192632 3.240880 -0.589456 48.563176 0.74805272E+03 0.19577592E+05 10.748516 8.610486 -0.199176 1.967128 0.993377 29.702134 82.102319 0.629687 0.371667 -1.126460 -0.023193 0.008204 -0.039184 0.046266 0.006706 -0.037777 0.003579 -0.000425 0.199800 -0.049578 -0.029692 0.079270 12.198472 10.902211 0.201205 -3.282409 6.754365 1.118156 18.938839 0.000001 69 O 4.253564 9.052588 3.908120 -0.481329 30.723461 0.48604450E+03 0.11398826E+05 7.738507 6.855729 0.691133 2.279924 0.997690 26.852328 69.826546 0.720211 0.362629 -1.135580 0.021380 -0.032792 0.006919 0.039753 0.064981 -0.035294 0.050252 -0.019359 0.160612 -0.113838 0.034169 0.079669 8.087155 9.454374 2.335408 -2.184171 8.515040 -1.674931 6.292051 0.000003 70 O 3.587644 7.338978 5.197323 -0.560117 39.777006 0.65164994E+03 0.16438051E+05 9.332615 7.985286 0.211563 2.108620 0.994471 28.695560 77.282720 0.661717 0.366942 -1.132704 0.017907 0.032356 0.037091 0.052377 -0.042061 0.005497 -0.035543 -0.146592 0.069005 -0.096140 0.004486 0.091654 10.146234 8.996482 -2.769160 0.652716 13.460272 -3.105933 7.981949 0.000001 71 O 2.214184 5.909000 7.172830 -0.465624 33.504899 0.50256999E+03 0.11891236E+05 8.273969 7.016876 0.496599 2.221118 0.997223 26.749787 69.982341 0.704617 0.367386 -1.131322 0.020962 0.015382 0.028106 0.038288 0.003996 -0.071566 0.006004 -0.128573 -0.167861 -0.118611 0.026092 0.092519 8.888210 10.760823 0.621851 -3.828588 5.401329 -0.545565 10.502479 0.000003 72 O 1.423404 5.625368 9.198380 -0.589456 48.563165 0.74805252E+03 0.19577585E+05 10.748514 8.610485 -0.199176 1.967128 0.993377 29.702130 82.102305 0.629687 0.371667 -1.126460 0.023193 -0.008204 -0.039184 0.046266 0.006706 0.037777 -0.003579 -0.000425 0.199799 -0.049578 -0.029692 0.079270 12.198470 10.902210 0.201205 3.282409 6.754364 -1.118156 18.938837 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000289 The total net atomic charge of the unit cell is 0.000005 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= 5292 The rms potential error without charges in kcal/mol is= 4.09218 The rms potential error with partial charges in kcal/mol is= 1.74457 The RRMSE value at monopole order= 0.42632 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.72686 The RRMSE value at monopole order with cloud penetration is= 0.42199 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63231 The RRMSE value at dipole order= 0.15452 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61816 The RRMSE value at dipole order with cloud penetration= 0.15106 ****************************************************** 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.