32 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.817700 0.000000 0.000000 }, { -3.908822 7.471486 0.000000 }, { 0.000000 0.000000 9.484500 }] Y 3.908862 3.090207 7.113375 1.874270 Y 0.000016 4.372314 7.113375 1.820965 Y 0.000016 4.381279 2.371125 1.874273 Y 3.908862 3.099172 2.371125 1.820965 C 0.781798 7.366885 7.084922 0.501407 C -1.500983 4.109317 4.713796 0.858234 C 3.127080 0.104601 2.342672 0.501407 C 5.409861 3.362169 -0.028453 0.858234 C -0.781742 7.366885 7.141829 0.502744 C 1.501014 4.109317 0.028454 0.856125 C 4.690620 0.104601 2.399579 0.502743 C 2.407864 3.362169 4.770704 0.856125 O 5.230045 1.060951 7.151313 -0.555022 O 1.297762 6.253634 6.800387 -0.562645 O 5.886741 3.541484 5.813999 -0.701695 O -0.389304 4.705542 4.694828 -0.678151 O 5.706936 3.930002 3.575657 -0.710246 O -1.321167 6.410535 2.409063 -0.555022 O 2.611116 1.217852 2.058137 -0.562646 O -1.977863 3.930002 1.071749 -0.701695 O 4.298182 2.765944 9.437078 -0.678151 O -1.798058 3.541484 8.317907 -0.710247 O 2.587663 1.060951 7.075437 -0.554953 O -1.297715 6.253634 7.426364 -0.563806 O 1.930985 3.541484 8.412752 -0.700879 O 0.389339 4.705542 0.047423 -0.675347 O 2.110794 3.930002 1.166594 -0.711002 O 1.321215 6.410535 2.333187 -0.554953 O 5.206593 1.217852 2.684114 -0.563807 O 1.977893 3.930002 3.670502 -0.700878 O 3.519539 2.765944 4.789673 -0.675346 O 1.798084 3.541484 5.908844 -0.711002 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 Y 3.908862 3.090207 7.113375 1.874270 155.058395 0.39667856E+04 0.15030017E+06 21.961024 19.367902 0.338492 1.850962 0.999662 68.638395 195.766379 0.455856 0.354616 -1.194670 -0.000209 0.062514 0.000507 0.062516 -0.000213 -0.043458 0.000038 -0.250567 -0.164598 -0.124841 -0.027876 0.152717 24.204196 25.356047 -0.000421 2.466610 18.185882 -0.001348 29.070658 0.000032 2 Y 0.000016 4.372314 7.113375 1.820965 171.423397 0.43917637E+04 0.17055637E+06 23.243845 20.235497 0.307549 1.826984 0.999920 70.567487 203.241891 0.451084 0.349639 -1.199842 0.000203 -0.080866 -0.000437 0.080867 0.000058 -0.026443 0.000275 -0.200326 -0.110103 -0.094014 -0.024501 0.118514 25.820242 26.609154 -0.001496 1.358308 21.150628 0.000297 29.700943 0.000034 3 Y 0.000016 4.381279 2.371125 1.874273 155.058034 0.39667739E+04 0.15029961E+06 21.960988 19.367872 0.338494 1.850963 0.999662 68.638313 195.766036 0.455856 0.354615 -1.194670 0.000209 -0.062514 0.000507 0.062516 -0.000213 0.043458 -0.000038 -0.250565 -0.164597 -0.124840 -0.027876 0.152716 24.204156 25.355998 -0.000419 -2.466610 18.185854 0.001348 29.070615 -0.000019 4 Y 3.908862 3.099172 2.371125 1.820965 171.423361 0.43917626E+04 0.17055632E+06 23.243839 20.235493 0.307550 1.826984 0.999920 70.567485 203.241868 0.451084 0.349639 -1.199842 -0.000203 0.080865 -0.000437 0.080867 0.000058 0.026445 -0.000275 -0.200327 -0.110108 -0.094014 -0.024501 0.118515 25.820236 26.609140 -0.001499 -1.358305 21.150625 -0.000297 29.700942 0.000043 5 C 0.781798 7.366885 7.084922 0.501407 23.894229 0.28369700E+03 0.60094487E+04 7.379015 5.851600 0.279097 2.137155 0.999555 22.889848 62.969502 0.638852 0.452612 -1.039682 0.154312 -0.000424 -0.010885 0.154696 -0.001764 0.010269 -0.029658 0.007334 0.490299 -0.088899 -0.078461 0.167360 8.115679 7.117920 0.149598 -0.230249 12.970244 1.040952 4.258873 -0.000003 6 C -1.500983 4.109317 4.713796 0.858234 18.768921 0.18925530E+03 0.36767669E+04 6.566497 4.931170 0.307615 2.179267 0.999687 20.155830 55.715929 0.654342 0.481818 -1.008606 -0.027977 -0.002351 -0.003814 0.028334 -0.054591 -0.003811 0.009313 -0.094808 -0.232026 -0.077881 -0.033626 0.111507 7.513107 7.772666 2.237091 0.314843 4.952738 -0.676800 9.813918 -0.000003 7 C 3.127080 0.104601 2.342672 0.501407 23.894234 0.28369709E+03 0.60094507E+04 7.379015 5.851600 0.279097 2.137154 0.999555 22.889851 62.969506 0.638852 0.452612 -1.039682 -0.154312 0.000424 -0.010885 0.154696 -0.001764 -0.010268 0.029658 0.007334 0.490298 -0.088899 -0.078461 0.167360 8.115678 7.117920 0.149598 0.230249 12.970242 -1.040952 4.258873 -0.000003 8 C 5.409861 3.362169 -0.028453 0.858234 18.768920 0.18925529E+03 0.36767669E+04 6.566497 4.931171 0.307614 2.179267 0.999687 20.155828 55.715924 0.654342 0.481818 -1.008606 0.027977 0.002351 -0.003814 0.028334 -0.054591 0.003811 -0.009313 -0.094808 -0.232026 -0.077881 -0.033626 0.111507 7.513107 7.772665 2.237092 -0.314837 4.952739 0.676804 9.813918 -0.000003 9 C -0.781742 7.366885 7.141829 0.502744 23.883342 0.28354230E+03 0.60055964E+04 7.378321 5.851093 0.283480 2.138394 0.999516 22.882684 62.955125 0.638676 0.452780 -1.039543 -0.154338 -0.000859 0.011081 0.154738 0.002190 0.010553 0.030850 0.005412 0.486541 -0.087694 -0.078768 0.166462 8.114896 7.117272 -0.149056 -0.230228 12.968930 -1.040540 4.258486 -0.000004 10 C 1.501014 4.109317 0.028454 0.856125 18.804987 0.18967568E+03 0.36865413E+04 6.570638 4.933831 0.307228 2.178679 0.999659 20.178451 55.769016 0.654803 0.481269 -1.009013 0.028866 -0.003822 0.004940 0.029534 0.054925 -0.003354 -0.009320 -0.096753 -0.234744 -0.078772 -0.034055 0.112827 7.518023 7.778432 -2.239267 0.314834 4.955640 0.677368 9.819996 -0.000003 11 C 4.690620 0.104601 2.399579 0.502743 23.883354 0.28354246E+03 0.60056009E+04 7.378324 5.851095 0.283477 2.138393 0.999516 22.882693 62.955165 0.638675 0.452780 -1.039543 0.154338 0.000859 0.011081 0.154738 0.002190 -0.010553 -0.030850 0.005413 0.486541 -0.087694 -0.078768 0.166462 8.114900 7.117275 -0.149057 0.230228 12.968937 1.040540 4.258487 -0.000004 12 C 2.407864 3.362169 4.770704 0.856125 18.804986 0.18967567E+03 0.36865411E+04 6.570639 4.933832 0.307228 2.178679 0.999659 20.178450 55.769019 0.654802 0.481270 -1.009013 -0.028865 0.003822 0.004940 0.029533 0.054926 0.003354 0.009320 -0.096753 -0.234744 -0.078772 -0.034055 0.112827 7.518024 7.778433 -2.239268 -0.314834 4.955641 -0.677369 9.819997 -0.000003 13 O 5.230045 1.060951 7.151313 -0.555022 34.460280 0.51210250E+03 0.12126086E+05 8.291265 6.944406 0.474114 2.196290 0.998502 27.476899 70.994937 0.732483 0.353138 -1.147064 0.037042 -0.067558 -0.012100 0.077991 0.046762 0.013959 -0.003913 -0.173166 0.212935 -0.134913 0.062900 0.072013 9.113838 6.724092 2.667026 0.265330 15.130771 0.672106 5.486652 -0.000030 14 O 1.297762 6.253634 6.800387 -0.562645 32.712798 0.49147344E+03 0.11535772E+05 8.001228 6.803077 0.447591 2.191338 0.998709 27.321049 70.625581 0.738954 0.353136 -1.145358 0.027152 0.091074 -0.037025 0.101993 -0.019670 0.007875 0.017703 -0.168149 0.248582 -0.128239 0.038695 0.089544 8.704706 6.510042 -2.194623 -0.473464 14.052490 1.394829 5.551585 -0.000028 15 O 5.886741 3.541484 5.813999 -0.701695 45.473335 0.65860166E+03 0.16585085E+05 10.024820 7.879841 0.268445 2.126074 0.994856 28.982629 76.886639 0.687967 0.353544 -1.148281 -0.006422 -0.072332 -0.048390 0.087262 -0.028028 -0.008574 -0.026082 -0.076470 0.097474 -0.066468 0.011335 0.055133 11.565355 10.485538 3.090207 -3.300564 7.897205 -3.351409 16.313320 -0.000007 16 O -0.389304 4.705542 4.694828 -0.678151 40.199375 0.64940412E+03 0.16336389E+05 9.263764 7.869621 -0.011031 2.035563 0.994724 28.928039 77.323311 0.680834 0.357622 -1.142168 0.033267 0.052332 0.006923 0.062396 0.006753 -0.003547 0.008848 0.014562 -0.356392 -0.119336 0.050006 0.069329 10.195349 12.856148 3.094596 0.216335 7.656467 -0.028403 10.073431 0.000005 17 O 5.706936 3.930002 3.575657 -0.710246 47.442895 0.67485437E+03 0.17122762E+05 10.343532 8.002870 0.147966 2.086078 0.994675 29.202993 78.128036 0.678312 0.355888 -1.144745 -0.027656 0.013021 0.041543 0.051578 -0.042699 0.023961 -0.003493 -0.073486 0.086443 -0.074783 0.023684 0.051099 12.025897 11.850219 2.907916 4.363200 7.385898 1.743521 16.841575 -0.000004 18 O -1.321167 6.410535 2.409063 -0.555022 34.460231 0.51210160E+03 0.12126059E+05 8.291255 6.944399 0.474117 2.196291 0.998502 27.476886 70.994875 0.732484 0.353138 -1.147064 -0.037043 0.067559 -0.012100 0.077992 0.046762 -0.013958 0.003912 -0.173165 0.212935 -0.134913 0.062899 0.072013 9.113828 6.724085 2.667023 -0.265330 15.130751 -0.672105 5.486647 -0.000029 19 O 2.611116 1.217852 2.058137 -0.562646 32.712805 0.49147362E+03 0.11535777E+05 8.001229 6.803078 0.447591 2.191337 0.998709 27.321056 70.625603 0.738954 0.353136 -1.145358 -0.027152 -0.091074 -0.037025 0.101993 -0.019670 -0.007875 -0.017703 -0.168149 0.248580 -0.128238 0.038695 0.089544 8.704706 6.510043 -2.194623 0.473465 14.052489 -1.394829 5.551586 -0.000028 20 O -1.977863 3.930002 1.071749 -0.701695 45.473272 0.65860033E+03 0.16585043E+05 10.024809 7.879832 0.268447 2.126075 0.994856 28.982614 76.886574 0.687968 0.353544 -1.148281 0.006422 0.072332 -0.048389 0.087262 -0.028028 0.008574 0.026082 -0.076471 0.097474 -0.066468 0.011335 0.055133 11.565342 10.485526 3.090205 3.300563 7.897199 3.351408 16.313301 -0.000006 21 O 4.298182 2.765944 9.437078 -0.678151 40.199352 0.64940369E+03 0.16336376E+05 9.263760 7.869618 -0.011031 2.035563 0.994724 28.928028 77.323273 0.680834 0.357622 -1.142168 -0.033267 -0.052332 0.006924 0.062396 0.006753 0.003547 -0.008848 0.014562 -0.356391 -0.119335 0.050006 0.069329 10.195345 12.856142 3.094594 -0.216330 7.656464 0.028406 10.073427 0.000006 22 O -1.798058 3.541484 8.317907 -0.710247 47.442929 0.67485528E+03 0.17122791E+05 10.343537 8.002875 0.147967 2.086078 0.994675 29.203003 78.128069 0.678312 0.355887 -1.144745 0.027656 -0.013021 0.041544 0.051578 -0.042699 -0.023961 0.003494 -0.073485 0.086443 -0.074783 0.023684 0.051099 12.025902 11.850223 2.907916 -4.363198 7.385901 -1.743520 16.841583 -0.000006 23 O 2.587663 1.060951 7.075437 -0.554953 34.443939 0.51180875E+03 0.12117148E+05 8.288035 6.941830 0.477657 2.197297 0.998409 27.471087 70.969437 0.732726 0.353079 -1.147135 -0.037097 -0.067902 0.011746 0.078261 -0.046881 0.013565 0.004102 -0.173638 0.212428 -0.135046 0.063214 0.071832 9.110209 6.721567 -2.665730 0.265404 15.124468 -0.671654 5.484593 -0.000031 24 O -1.297715 6.253634 7.426364 -0.563806 32.747757 0.49214273E+03 0.11555569E+05 8.007110 6.807872 0.438365 2.188220 0.998649 27.336615 70.681447 0.738657 0.353153 -1.145328 -0.027352 0.090098 0.037574 0.101378 0.019090 0.007800 -0.016993 -0.165623 0.249587 -0.127029 0.037813 0.089216 8.711237 6.514590 2.196399 -0.473966 14.063885 -1.395417 5.555236 -0.000028 25 O 1.930985 3.541484 8.412752 -0.700879 45.422071 0.65768336E+03 0.16556045E+05 10.017363 7.874567 0.262674 2.124600 0.994750 28.964923 76.823852 0.688174 0.353564 -1.148275 0.007112 -0.071655 0.048457 0.086793 0.027943 -0.007745 0.026664 -0.077272 0.096241 -0.066331 0.010440 0.055891 11.556138 10.476228 -3.086591 -3.296434 7.891213 3.348349 16.300975 -0.000006 26 O 0.389339 4.705542 0.047423 -0.675347 40.087199 0.64708321E+03 0.16263012E+05 9.246750 7.855732 0.040258 2.052738 0.994706 28.881523 77.156763 0.681429 0.357639 -1.142185 -0.031355 0.050997 -0.007073 0.060282 -0.007178 -0.004430 -0.008241 0.017135 -0.354716 -0.118762 0.048457 0.070306 10.176048 12.834296 -3.089641 0.216026 7.643909 0.027845 10.049938 0.000005 27 O 2.110794 3.930002 1.166594 -0.711002 47.476862 0.67544451E+03 0.17141487E+05 10.347560 8.006058 0.145663 2.085332 0.994569 29.217698 78.176016 0.678216 0.355860 -1.144767 0.028586 0.013076 -0.040781 0.051490 0.042791 0.022805 0.004109 -0.073682 0.083228 -0.073946 0.022778 0.051168 12.030343 11.855610 -2.909474 4.363449 7.388533 -1.743745 16.846886 -0.000004 28 O 1.321215 6.410535 2.333187 -0.554953 34.443927 0.51180848E+03 0.12117140E+05 8.288033 6.941828 0.477658 2.197297 0.998409 27.471082 70.969417 0.732727 0.353079 -1.147135 0.037098 0.067902 0.011746 0.078262 -0.046881 -0.013565 -0.004102 -0.173637 0.212427 -0.135045 0.063213 0.071832 9.110208 6.721564 -2.665729 -0.265404 15.124466 0.671654 5.484592 -0.000029 29 O 5.206593 1.217852 2.684114 -0.563807 32.747807 0.49214366E+03 0.11555597E+05 8.007120 6.807880 0.438361 2.188219 0.998649 27.336632 70.681521 0.738656 0.353153 -1.145328 0.027352 -0.090098 0.037573 0.101378 0.019090 -0.007800 0.016993 -0.165623 0.249584 -0.127029 0.037813 0.089216 8.711248 6.514598 2.196402 0.473967 14.063904 1.395419 5.555242 -0.000029 30 O 1.977893 3.930002 3.670502 -0.700878 45.422027 0.65768262E+03 0.16556022E+05 10.017357 7.874562 0.262677 2.124601 0.994750 28.964909 76.823799 0.688175 0.353564 -1.148275 -0.007112 0.071655 0.048456 0.086793 0.027944 0.007745 -0.026664 -0.077273 0.096241 -0.066332 0.010440 0.055892 11.556130 10.476219 -3.086588 3.296432 7.891208 -3.348346 16.300963 -0.000006 31 O 3.519539 2.765944 4.789673 -0.675346 40.087194 0.64708311E+03 0.16263008E+05 9.246748 7.855730 0.040259 2.052739 0.994706 28.881522 77.156755 0.681429 0.357639 -1.142185 0.031355 -0.050997 -0.007073 0.060281 -0.007178 0.004430 0.008242 0.017135 -0.354717 -0.118763 0.048457 0.070306 10.176046 12.834294 -3.089641 -0.216026 7.643908 -0.027845 10.049936 0.000005 32 O 1.798084 3.541484 5.908844 -0.711002 47.476884 0.67544490E+03 0.17141499E+05 10.347562 8.006060 0.145665 2.085333 0.994569 29.217706 78.176044 0.678216 0.355860 -1.144767 -0.028586 -0.013075 -0.040781 0.051490 0.042791 -0.022805 -0.004109 -0.073681 0.083229 -0.073946 0.022778 0.051168 12.030346 11.855615 -2.909475 -4.363450 7.388535 1.743745 16.846889 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000190 The total net atomic charge of the unit cell is -0.000001 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= 8868 The rms potential error without charges in kcal/mol is= 6.46847 The rms potential error with partial charges in kcal/mol is= 0.97850 The RRMSE value at monopole order= 0.15127 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99434 The RRMSE value at monopole order with cloud penetration is= 0.15372 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.02901 The RRMSE value at dipole order= 0.15908 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.01368 The RRMSE value at dipole order with cloud penetration= 0.15671 ****************************************************** 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.