32 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.003000 0.000000 0.000000 }, { -0.218423 8.540607 0.000000 }, { -1.544994 -0.688282 12.318022 }] Zn 1.689121 7.331777 0.733538 1.088617 Zn 2.965003 4.850150 10.599658 1.110251 Zn 0.257090 0.066710 3.666706 1.065893 Zn 1.550462 0.520548 11.584484 1.088617 Zn 0.274580 3.002175 1.718364 1.110253 Zn 2.982493 7.785615 8.651316 1.065892 P 0.496656 6.486187 9.850722 1.542950 P 4.448147 5.997039 1.516349 1.548634 P 2.742927 1.366138 2.467300 1.542953 P -1.208564 1.855286 10.801673 1.548632 C 3.854753 7.482422 5.945909 0.461980 C -0.615170 0.369903 6.372113 0.461980 O 2.957628 6.107075 1.518812 -0.713886 O 0.670658 7.183401 11.205705 -0.827297 O 0.140634 7.255203 2.110077 -0.770891 O 0.063538 5.930050 0.086226 -0.833724 O -0.159379 4.769758 2.341656 -0.657430 O 1.157420 5.111277 9.955425 -0.722016 O -1.019017 6.285555 9.589580 -0.785860 O 1.065102 7.366764 8.749491 -0.750572 O -0.740715 7.103753 4.805260 -0.410831 O 3.256195 6.766144 6.766289 -0.345819 O 0.281955 1.745250 10.799210 -0.713884 O 2.568925 0.668924 1.112317 -0.827298 O 3.098949 0.597122 10.207945 -0.770892 O 3.176045 1.922275 12.231796 -0.833726 O 3.398962 3.082567 9.976366 -0.657424 O 2.082163 2.741048 2.362597 -0.722018 O 4.258600 1.566770 2.728442 -0.785861 O 2.174481 0.485561 3.568531 -0.750572 O 3.980298 0.748572 7.512762 -0.410832 O -0.016612 1.086181 5.551733 -0.345819 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 1.689121 7.331777 0.733538 1.088617 69.566030 0.15806477E+04 0.48518105E+05 14.317893 13.405440 0.008006 1.904016 0.998477 42.954242 117.503058 0.468036 0.426342 -1.118919 -0.003031 0.005952 -0.001832 0.006926 -0.007388 0.014698 -0.026462 -0.055418 0.029732 -0.037260 -0.009138 0.046398 15.265636 17.815455 2.206876 -1.528810 14.898243 -0.908195 13.083211 0.005955 2 Zn 2.965003 4.850150 10.599658 1.110251 69.200470 0.14624815E+04 0.43873409E+05 14.077403 12.774282 0.112875 1.949836 0.998515 41.548261 111.082827 0.487957 0.418421 -1.128123 0.014067 -0.013407 -0.029274 0.035137 0.043199 0.008219 0.023328 0.054958 0.168187 -0.081258 0.015369 0.065889 15.187058 14.862748 -0.687264 1.149652 19.022004 -0.620921 11.676422 0.006405 3 Zn 0.257090 0.066710 3.666706 1.065893 77.279268 0.16128574E+04 0.49501472E+05 15.131986 13.374222 0.135564 1.943819 0.997863 42.633487 114.673794 0.479857 0.415884 -1.131702 0.031708 -0.008070 -0.042504 0.053639 -0.028718 0.039593 0.021318 -0.027897 -0.172938 -0.082929 0.022080 0.060849 16.770029 16.827673 -0.139317 -2.995996 12.281870 -0.434753 21.200543 0.075931 4 Zn 1.550462 0.520548 11.584484 1.088617 69.565833 0.15806429E+04 0.48517916E+05 14.317860 13.405413 0.008007 1.904018 0.998477 42.954147 117.502710 0.468037 0.426342 -1.118920 0.003030 -0.005952 0.001832 0.006925 -0.007389 0.014699 -0.026462 -0.055414 0.029729 -0.037259 -0.009139 0.046398 15.265596 17.815395 2.206868 -1.528805 14.898207 -0.908190 13.083186 0.005954 5 Zn 0.274580 3.002175 1.718364 1.110253 69.200870 0.14624916E+04 0.43873803E+05 14.077475 12.774342 0.112854 1.949829 0.998515 41.548378 111.083387 0.487954 0.418422 -1.128122 -0.014068 0.013408 0.029274 0.035138 0.043196 0.008219 0.023328 0.054954 0.168190 -0.081255 0.015366 0.065889 15.187141 14.862840 -0.687272 1.149660 19.022116 -0.620932 11.676468 0.006415 6 Zn 2.982493 7.785615 8.651316 1.065892 77.279195 0.16128556E+04 0.49501402E+05 15.131976 13.374215 0.135566 1.943819 0.997863 42.633463 114.673699 0.479857 0.415884 -1.131702 -0.031708 0.008070 0.042504 0.053638 -0.028719 0.039594 0.021318 -0.027896 -0.172937 -0.082930 0.022081 0.060849 16.770017 16.827662 -0.139316 -2.995995 12.281856 -0.434753 21.200531 0.075910 7 P 0.496656 6.486187 9.850722 1.542950 57.150575 0.98049459E+03 0.28086642E+05 12.269137 10.140867 0.373611 1.916479 0.999888 46.205970 143.897116 0.543645 0.393311 -1.085728 -0.053241 -0.009210 -0.018263 0.057035 0.019749 0.005803 0.050108 -0.087540 0.122003 -0.068638 -0.016252 0.084890 13.510534 15.895463 -0.029417 -0.012189 12.278814 -0.805764 12.357323 -0.001429 8 P 4.448147 5.997039 1.516349 1.548634 58.625822 0.98299904E+03 0.28083466E+05 12.357859 10.091906 0.478475 1.952956 0.999985 45.304519 139.390433 0.551803 0.388530 -1.092654 -0.000424 0.000346 0.043807 0.043811 0.023066 -0.019501 0.029141 0.029255 0.216238 -0.071840 -0.008816 0.080656 13.720521 15.404601 -0.028331 -0.177635 15.207488 0.178070 10.549476 0.000540 9 P 2.742927 1.366138 2.467300 1.542953 57.150512 0.98049272E+03 0.28086580E+05 12.269138 10.140865 0.373607 1.916478 0.999888 46.205958 143.897148 0.543644 0.393312 -1.085727 0.053240 0.009210 0.018263 0.057033 0.019749 0.005804 0.050108 -0.087537 0.122003 -0.068636 -0.016253 0.084889 13.510538 15.895474 -0.029422 -0.012187 12.278824 -0.805764 12.357317 -0.001413 10 P -1.208564 1.855286 10.801673 1.548632 58.625306 0.98298928E+03 0.28083106E+05 12.357777 10.091844 0.478464 1.952958 0.999985 45.304146 139.388913 0.551806 0.388529 -1.092655 0.000422 -0.000348 -0.043806 0.043810 0.023066 -0.019500 0.029136 0.029259 0.216227 -0.071837 -0.008814 0.080651 13.720427 15.404486 -0.028331 -0.177632 15.207378 0.178065 10.549416 0.000536 11 C 3.854753 7.482422 5.945909 0.461980 24.431129 0.28597932E+03 0.60611823E+04 7.525056 5.888049 0.177387 2.106955 0.999657 22.799612 62.443571 0.635688 0.454611 -1.040038 -0.027031 -0.127489 -0.041430 0.136750 -0.063750 0.084421 -0.016525 0.136836 -0.168265 -0.096647 -0.058909 0.155557 8.473151 5.409347 0.905507 -2.815324 6.727305 -0.027212 13.282799 -0.007295 12 C -0.615170 0.369903 6.372113 0.461980 24.431122 0.28597924E+03 0.60611802E+04 7.525054 5.888049 0.177388 2.106956 0.999657 22.799607 62.443553 0.635688 0.454611 -1.040038 0.027031 0.127489 0.041431 0.136751 -0.063750 0.084421 -0.016525 0.136836 -0.168265 -0.096647 -0.058909 0.155557 8.473149 5.409346 0.905507 -2.815323 6.727304 -0.027212 13.282796 -0.007300 13 O 2.957628 6.107075 1.518812 -0.713886 38.606497 0.64907127E+03 0.16292354E+05 8.978460 7.833033 0.224152 2.120821 0.994656 28.744355 76.234100 0.688360 0.354486 -1.147044 -0.089409 -0.047244 0.060985 0.118090 0.009692 -0.007110 -0.017426 -0.021073 0.025952 -0.018647 -0.009505 0.028152 9.807400 16.029810 -2.647900 1.065884 7.653053 -0.561131 5.739335 -0.009900 14 O 0.670658 7.183401 11.205705 -0.827297 48.900459 0.94859654E+03 0.26316688E+05 10.558626 9.513277 -0.337013 1.885798 0.996084 32.670174 92.653662 0.617087 0.357775 -1.138457 -0.003672 0.017826 0.031010 0.035956 0.007082 0.009198 0.000416 0.006970 0.005599 -0.011013 -0.002158 0.013170 11.148648 7.644528 1.284037 -0.044208 11.048824 2.919946 14.752593 0.007381 15 O 0.140634 7.255203 2.110077 -0.770891 48.079980 0.84018896E+03 0.22540942E+05 10.485329 8.954788 -0.147623 1.970555 0.994907 30.981538 85.513399 0.637890 0.357903 -1.141974 0.012366 0.022104 0.072211 0.076524 0.003944 0.005642 -0.022041 0.010878 -0.007465 -0.026764 0.007890 0.018875 11.603842 10.233903 2.342754 -0.467460 13.438499 4.768121 11.139125 0.023308 16 O 0.063538 5.930050 0.086226 -0.833724 45.749279 0.92520295E+03 0.25417669E+05 10.002035 9.343786 -0.109494 1.956293 0.996163 32.408996 90.411026 0.630039 0.353867 -1.145642 0.035970 -0.028381 -0.047393 0.065920 -0.004670 -0.020065 -0.004419 0.015710 -0.023896 -0.022519 -0.001889 0.024409 10.266913 9.124250 1.270081 -1.000497 8.260507 1.307738 13.415981 0.015817 17 O -0.159379 4.769758 2.341656 -0.657430 34.131741 0.53798951E+03 0.12864198E+05 8.274635 7.075897 0.495751 2.228207 0.995380 27.405723 70.566844 0.733967 0.348996 -1.153394 0.014233 -0.025703 0.113534 0.117275 0.002817 0.002110 -0.014677 0.049054 -0.074162 -0.034560 -0.002516 0.037077 9.187219 6.120353 -2.061876 0.381905 15.257002 -1.323698 6.184301 -0.012942 18 O 1.157420 5.111277 9.955425 -0.722016 35.612999 0.60999654E+03 0.15072293E+05 8.478089 7.554835 0.381821 2.165675 0.996042 28.804485 75.738408 0.706481 0.350876 -1.150243 -0.016273 -0.124920 -0.048402 0.134953 -0.015451 0.001230 0.012510 -0.007848 0.051219 -0.026307 0.002584 0.023723 9.081808 10.664786 -3.289035 1.001630 11.005297 -0.782106 5.575341 0.020714 19 O -1.019017 6.285555 9.589580 -0.785860 45.850172 0.80535639E+03 0.21393042E+05 10.159542 8.749636 -0.241002 1.942476 0.994597 30.949320 85.184966 0.646842 0.356470 -1.142366 -0.035588 -0.034285 -0.040442 0.063856 -0.002542 0.009161 0.027215 -0.003481 0.001474 -0.028839 -0.000088 0.028927 11.209557 16.204911 1.007496 1.455964 9.217993 -2.152727 8.205766 0.006475 20 O 1.065102 7.366764 8.749491 -0.750572 40.691464 0.71948268E+03 0.18538356E+05 9.335782 8.266288 0.107453 2.065452 0.994771 29.819321 80.233139 0.667457 0.356149 -1.145235 -0.002490 0.054910 -0.092589 0.107675 0.016220 -0.010211 0.011362 -0.048975 -0.014733 -0.033162 -0.000429 0.033592 10.022130 12.016002 2.150883 -2.387513 7.472403 -2.563721 10.577984 0.026037 21 O -0.740715 7.103753 4.805260 -0.410831 28.747598 0.39334778E+03 0.87095525E+04 7.350305 6.041355 0.762593 2.340159 0.998661 24.830813 61.808245 0.794994 0.347955 -1.152637 -0.027006 -0.054494 0.039938 0.072760 -0.023597 -0.026852 -0.011196 0.092331 0.161716 -0.081071 0.012529 0.068542 8.336634 5.425781 -0.164581 -2.656975 5.522200 1.100558 14.061922 0.099531 22 O 3.256195 6.766144 6.766289 -0.345819 23.542046 0.32700753E+03 0.69177395E+04 6.388614 5.488499 0.870938 2.389782 0.999373 23.811208 58.039171 0.838144 0.345446 -1.154080 0.021477 -0.034670 -0.060644 0.073082 -0.015799 -0.017173 -0.029734 0.057584 0.078103 -0.058900 0.016641 0.042259 6.926475 5.313437 1.072099 -2.128959 5.397680 -1.779127 10.068308 0.190303 23 O 0.281955 1.745250 10.799210 -0.713884 38.606131 0.64906421E+03 0.16292142E+05 8.978442 7.833021 0.224156 2.120823 0.994656 28.744131 76.233568 0.688356 0.354489 -1.147041 0.089408 0.047248 -0.060987 0.118091 0.009695 -0.007113 -0.017443 -0.021099 0.025933 -0.018656 -0.009517 0.028173 9.807377 16.029766 -2.647893 1.065881 7.653038 -0.561129 5.739326 -0.009898 24 O 2.568925 0.668924 1.112317 -0.827298 48.900444 0.94859617E+03 0.26316674E+05 10.558625 9.513275 -0.337018 1.885797 0.996084 32.670165 92.653630 0.617087 0.357775 -1.138457 0.003670 -0.017825 -0.031009 0.035955 0.007083 0.009198 0.000416 0.006972 0.005600 -0.011013 -0.002158 0.013171 11.148647 7.644527 1.284037 -0.044208 11.048830 2.919950 14.752584 0.007390 25 O 3.098949 0.597122 10.207945 -0.770892 48.079801 0.84018557E+03 0.22540833E+05 10.485319 8.954783 -0.147620 1.970556 0.994907 30.981457 85.513194 0.637889 0.357904 -1.141973 -0.012366 -0.022105 -0.072211 0.076524 0.003937 0.005648 -0.022043 0.010878 -0.007476 -0.026767 0.007889 0.018878 11.603830 10.233890 2.342750 -0.467458 13.438483 4.768115 11.139116 0.023300 26 O 3.176045 1.922275 12.231796 -0.833726 45.749193 0.92520093E+03 0.25417598E+05 10.002022 9.343776 -0.109480 1.956298 0.996163 32.408959 90.410879 0.630039 0.353867 -1.145642 -0.035971 0.028380 0.047394 0.065920 -0.004674 -0.020064 -0.004420 0.015712 -0.023898 -0.022520 -0.001889 0.024409 10.266899 9.124235 1.270079 -1.000494 8.260496 1.307736 13.415966 0.015821 27 O 3.398962 3.082567 9.976366 -0.657424 34.131288 0.53798072E+03 0.12863953E+05 8.274643 7.075905 0.495709 2.228198 0.995380 27.405265 70.565875 0.733956 0.349003 -1.153387 -0.014236 0.025700 -0.113530 0.117270 0.002833 0.002106 -0.014680 0.049117 -0.074238 -0.034587 -0.002535 0.037122 9.187226 6.120356 -2.061876 0.381906 15.257015 -1.323700 6.184308 -0.012943 28 O 2.082163 2.741048 2.362597 -0.722018 35.613291 0.61000238E+03 0.15072474E+05 8.478131 7.554867 0.381802 2.165667 0.996042 28.804616 75.738852 0.706480 0.350876 -1.150244 0.016273 0.124918 0.048401 0.134952 -0.015451 0.001230 0.012509 -0.007849 0.051214 -0.026307 0.002586 0.023721 9.081857 10.664850 -3.289059 1.001637 11.005356 -0.782111 5.575363 0.020736 29 O 4.258600 1.566770 2.728442 -0.785861 45.850275 0.80535829E+03 0.21393105E+05 10.159555 8.749645 -0.241005 1.942475 0.994597 30.949355 85.185089 0.646842 0.356470 -1.142366 0.035589 0.034285 0.040443 0.063856 -0.002542 0.009162 0.027215 -0.003478 0.001477 -0.028840 -0.000087 0.028927 11.209574 16.204943 1.007497 1.455966 9.218007 -2.152731 8.205773 0.006488 30 O 2.174481 0.485561 3.568531 -0.750572 40.691472 0.71948286E+03 0.18538361E+05 9.335780 8.266286 0.107452 2.065452 0.994771 29.819329 80.233143 0.667457 0.356149 -1.145235 0.002489 -0.054909 0.092589 0.107675 0.016221 -0.010211 0.011361 -0.048973 -0.014729 -0.033162 -0.000429 0.033590 10.022128 12.016000 2.150883 -2.387511 7.472405 -2.563721 10.577978 0.026056 31 O 3.980298 0.748572 7.512762 -0.410832 28.747566 0.39334730E+03 0.87095383E+04 7.350296 6.041348 0.762589 2.340158 0.998661 24.830814 61.808218 0.794995 0.347955 -1.152637 0.027006 0.054494 -0.039938 0.072760 -0.023597 -0.026852 -0.011195 0.092331 0.161717 -0.081071 0.012528 0.068543 8.336624 5.425775 -0.164581 -2.656971 5.522194 1.100557 14.061902 0.099513 32 O -0.016612 1.086181 5.551733 -0.345819 23.542043 0.32700750E+03 0.69177389E+04 6.388615 5.488500 0.870943 2.389784 0.999373 23.811201 58.039160 0.838144 0.345447 -1.154080 -0.021477 0.034671 0.060644 0.073082 -0.015800 -0.017173 -0.029733 0.057585 0.078102 -0.058900 0.016642 0.042258 6.926475 5.313437 1.072099 -2.128959 5.397681 -1.779127 10.068307 0.190310 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.893706 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= 7832 The rms potential error without charges in kcal/mol is= 1.80492 The rms potential error with partial charges in kcal/mol is= 0.43549 The RRMSE value at monopole order= 0.24128 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43943 The RRMSE value at monopole order with cloud penetration is= 0.24346 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48105 The RRMSE value at dipole order= 0.26652 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45360 The RRMSE value at dipole order with cloud penetration= 0.25131 ****************************************************** 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.