76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.290000 0.000000 0.000000 }, { 0.000000 10.290000 0.000000 }, { 0.000000 0.000000 14.500000 }] Y 8.755246 1.534753 9.062500 1.898178 Y 1.534753 8.755246 1.812500 1.898178 Y 8.755246 8.755246 12.687500 1.898179 Y 1.534753 1.534753 5.437500 1.898179 H 5.746965 0.784098 5.463600 0.127907 H 4.543035 9.505902 12.713600 0.127907 H 9.505902 5.746965 9.088600 0.127907 H 0.784098 4.543035 1.838600 0.127907 H 4.543035 0.784098 9.036400 0.127907 H 5.746965 9.505902 1.786400 0.127907 H 0.784098 5.746965 5.411400 0.127907 H 9.505902 4.543035 12.661400 0.127907 H 9.257913 0.000000 3.625000 0.117943 H 1.032087 0.000000 10.875000 0.117943 H 0.000000 9.257913 7.250000 0.117943 H 0.000000 1.032087 0.000000 0.117943 C 6.221334 0.462021 4.731350 -0.105818 C 7.606368 0.444528 4.750200 -0.031551 C 8.398698 0.910665 5.942100 0.661937 C 4.068666 9.827979 11.981350 -0.105818 C 2.683632 9.845472 12.000200 -0.031551 C 1.891302 9.379335 13.192100 0.661937 C 9.827979 6.221334 8.356350 -0.105818 C 9.845472 7.606368 8.375200 -0.031551 C 9.379335 8.398698 9.567100 0.661937 C 0.462021 4.068666 1.106350 -0.105818 C 0.444528 2.683632 1.125200 -0.031551 C 0.910665 1.891302 2.317100 0.661937 C 4.068666 0.462021 9.768650 -0.105818 C 2.683632 0.444528 9.749800 -0.031551 C 1.891302 0.910665 8.557900 0.661937 C 6.221334 9.827979 2.518650 -0.105818 C 7.606368 9.845472 2.499800 -0.031551 C 8.398698 9.379335 1.307900 0.661937 C 0.462021 6.221334 6.143650 -0.105818 C 0.444528 7.606368 6.124800 -0.031551 C 0.910665 8.398698 4.932900 0.661937 C 9.827979 4.068666 13.393650 -0.105818 C 9.845472 2.683632 13.374800 -0.031551 C 9.379335 1.891302 12.182900 0.661937 C 5.554542 0.000000 3.625000 -0.033360 C 4.024419 0.000000 3.625000 0.673711 C 8.327697 0.000000 3.625000 -0.119224 C 4.735458 0.000000 10.875000 -0.033360 C 6.265581 0.000000 10.875000 0.673711 C 1.962303 0.000000 10.875000 -0.119224 C 0.000000 5.554542 7.250000 -0.033360 C 0.000000 4.024419 7.250000 0.673711 C 0.000000 8.327697 7.250000 -0.119224 C 0.000000 4.735458 0.000000 -0.033360 C 0.000000 6.265581 0.000000 0.673711 C 0.000000 1.962303 0.000000 -0.119224 O 7.804965 0.982695 7.052800 -0.639529 O 3.459498 0.746025 4.460200 -0.636565 O 9.605715 1.159683 5.795650 -0.645005 O 2.485035 9.307305 14.302800 -0.639529 O 6.830502 9.543975 11.710200 -0.636565 O 0.684285 9.130317 13.045650 -0.645005 O 9.307305 7.804965 10.677800 -0.639529 O 9.543975 3.459498 8.085200 -0.636565 O 9.130317 9.605715 9.420650 -0.645005 O 0.982695 2.485035 3.427800 -0.639529 O 0.746025 6.830502 0.835200 -0.636565 O 1.159683 0.684285 2.170650 -0.645005 O 2.485035 0.982695 7.447200 -0.639529 O 6.830502 0.746025 10.039800 -0.636565 O 0.684285 1.159683 8.704350 -0.645005 O 7.804965 9.307305 0.197200 -0.639529 O 3.459498 9.543975 2.789800 -0.636565 O 9.605715 9.130317 1.454350 -0.645005 O 0.982695 7.804965 3.822200 -0.639529 O 0.746025 3.459498 6.414800 -0.636565 O 1.159683 9.605715 5.079350 -0.645005 O 9.307305 2.485035 11.072200 -0.639529 O 9.543975 6.830502 13.664800 -0.636565 O 9.130317 0.684285 12.329350 -0.645005 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 8.755246 1.534753 9.062500 1.898178 187.151310 0.40012485E+04 0.15236621E+06 24.841173 19.613100 0.050494 1.761785 0.999891 69.411846 200.317560 0.446154 0.360519 -1.186375 -0.035678 0.035678 -0.000000 0.050456 -0.130156 0.037263 0.037263 -0.000000 -0.489842 -0.183807 -0.027989 0.211796 30.031472 27.551982 4.117184 -2.842792 27.551977 -2.842790 34.990456 0.000012 2 Y 1.534753 8.755246 1.812500 1.898178 187.151304 0.40012483E+04 0.15236620E+06 24.841173 19.613100 0.050494 1.761785 0.999891 69.411844 200.317554 0.446154 0.360519 -1.186375 0.035678 -0.035678 0.000000 0.050456 -0.130156 -0.037263 -0.037263 -0.000000 -0.489843 -0.183807 -0.027989 0.211796 30.031472 27.551976 4.117185 2.842789 27.551984 2.842793 34.990455 0.000013 3 Y 8.755246 8.755246 12.687500 1.898179 187.151310 0.40012483E+04 0.15236620E+06 24.841174 19.613100 0.050494 1.761785 0.999891 69.411841 200.317545 0.446154 0.360519 -1.186375 -0.035678 -0.035678 0.000000 0.050456 0.130156 -0.037263 0.037263 0.000000 -0.489841 -0.183807 -0.027989 0.211796 30.031473 27.551978 -4.117189 2.842793 27.551978 -2.842793 34.990463 0.000014 4 Y 1.534753 1.534753 5.437500 1.898179 187.151265 0.40012473E+04 0.15236616E+06 24.841170 19.613098 0.050494 1.761785 0.999891 69.411838 200.317532 0.446154 0.360519 -1.186375 0.035678 0.035678 -0.000000 0.050456 0.130156 0.037263 -0.037263 0.000000 -0.489841 -0.183807 -0.027989 0.211796 30.031467 27.551979 -4.117180 -2.842789 27.551979 2.842789 34.990444 0.000015 5 H 5.746965 0.784098 5.463600 0.127907 1.137070 0.83382648E+01 0.82167576E+02 1.750592 1.651289 -1.187913 2.325295 0.996323 3.438328 9.438582 0.506850 1.226314 -0.721260 -0.019484 0.012356 0.031949 0.039408 0.000514 -0.009701 0.006636 -0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784468 1.933103 -0.131715 -0.295756 1.410388 0.244988 2.009914 -0.000001 6 H 4.543035 9.505902 12.713600 0.127907 1.137070 0.83382661E+01 0.82167591E+02 1.750592 1.651289 -1.187914 2.325295 0.996323 3.438328 9.438582 0.506850 1.226314 -0.721260 0.019484 -0.012356 0.031949 0.039408 0.000514 0.009701 -0.006636 -0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784469 1.933104 -0.131715 0.295756 1.410388 -0.244988 2.009915 -0.000001 7 H 9.505902 5.746965 9.088600 0.127907 1.137071 0.83382690E+01 0.82167624E+02 1.750592 1.651289 -1.187913 2.325295 0.996323 3.438329 9.438584 0.506850 1.226313 -0.721260 -0.012356 -0.019484 0.031949 0.039408 -0.000514 -0.006636 -0.009701 0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784469 1.410388 0.131715 -0.244988 1.933104 -0.295756 2.009915 -0.000001 8 H 0.784098 4.543035 1.838600 0.127907 1.137070 0.83382661E+01 0.82167592E+02 1.750592 1.651289 -1.187914 2.325295 0.996323 3.438328 9.438583 0.506850 1.226314 -0.721260 0.012356 0.019484 0.031949 0.039408 -0.000514 0.006636 0.009701 0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784469 1.410388 0.131715 0.244988 1.933104 0.295756 2.009915 -0.000001 9 H 4.543035 0.784098 9.036400 0.127907 1.137070 0.83382608E+01 0.82167524E+02 1.750591 1.651288 -1.187913 2.325295 0.996323 3.438327 9.438578 0.506850 1.226314 -0.721260 0.019484 0.012356 -0.031949 0.039408 -0.000514 -0.009701 -0.006636 -0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784468 1.933103 0.131715 -0.295756 1.410387 -0.244988 2.009914 -0.000001 10 H 5.746965 9.505902 1.786400 0.127907 1.137071 0.83382703E+01 0.82167641E+02 1.750592 1.651289 -1.187914 2.325295 0.996323 3.438329 9.438585 0.506850 1.226314 -0.721260 -0.019484 -0.012356 -0.031949 0.039408 -0.000514 0.009701 0.006636 -0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784469 1.933104 0.131715 0.295756 1.410388 0.244988 2.009915 -0.000001 11 H 0.784098 5.746965 5.411400 0.127907 1.137071 0.83382691E+01 0.82167624E+02 1.750592 1.651289 -1.187914 2.325295 0.996323 3.438329 9.438584 0.506850 1.226313 -0.721260 0.012356 -0.019484 -0.031949 0.039408 0.000514 -0.006636 0.009701 0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784469 1.410388 -0.131715 -0.244988 1.933104 0.295756 2.009915 -0.000001 12 H 9.505902 4.543035 12.661400 0.127907 1.137070 0.83382660E+01 0.82167594E+02 1.750592 1.651289 -1.187914 2.325295 0.996323 3.438328 9.438584 0.506850 1.226315 -0.721260 -0.012356 0.019484 -0.031949 0.039408 0.000514 0.006636 -0.009701 0.002248 0.017332 -0.011738 -0.001965 0.013703 1.784469 1.410388 -0.131715 0.244988 1.933104 -0.295756 2.009915 -0.000001 13 H 9.257913 0.000000 3.625000 0.117943 0.944424 0.68814012E+01 0.66745050E+02 1.730924 1.640799 -1.558099 2.141064 0.991921 4.040810 12.223897 0.430426 1.467118 -0.667819 0.035539 -0.000000 -0.000000 0.035539 -0.000000 0.000000 -0.004437 0.009579 -0.005618 -0.007409 0.001683 0.005726 1.786423 2.359026 0.000000 0.000000 1.384796 0.023402 1.615447 -0.000000 14 H 1.032087 0.000000 10.875000 0.117943 0.944424 0.68814021E+01 0.66745060E+02 1.730924 1.640799 -1.558099 2.141064 0.991921 4.040810 12.223896 0.430427 1.467117 -0.667820 -0.035539 0.000000 0.000000 0.035539 -0.000000 -0.000000 0.004437 0.009579 -0.005618 -0.007409 0.001683 0.005726 1.786423 2.359026 -0.000000 0.000000 1.384796 -0.023402 1.615447 -0.000000 15 H 0.000000 9.257913 7.250000 0.117943 0.944424 0.68814021E+01 0.66745060E+02 1.730924 1.640799 -1.558099 2.141065 0.991921 4.040810 12.223896 0.430427 1.467117 -0.667820 -0.000000 0.035539 -0.000000 0.035539 0.000000 0.004437 -0.000000 -0.009579 -0.005618 -0.007409 0.001683 0.005726 1.786423 1.384796 0.000000 -0.023402 2.359026 -0.000000 1.615447 -0.000000 16 H 0.000000 1.032087 0.000000 0.117943 0.944423 0.68813977E+01 0.66745009E+02 1.730924 1.640798 -1.558099 2.141065 0.991921 4.040809 12.223894 0.430426 1.467118 -0.667819 -0.000000 -0.035539 0.000000 0.035539 -0.000000 -0.004437 0.000000 -0.009579 -0.005619 -0.007409 0.001683 0.005726 1.786423 1.384796 -0.000000 0.023402 2.359025 -0.000000 1.615447 -0.000000 17 C 6.221334 0.462021 4.731350 -0.105818 35.605380 0.42253731E+03 0.99008969E+04 9.525432 6.952707 -0.114876 1.935827 0.999499 29.451959 85.585687 0.609288 0.429017 -1.052293 0.011246 -0.010258 -0.013750 0.020513 -0.001432 -0.028071 -0.023162 -0.082945 0.006455 -0.057476 0.004814 0.052662 11.506537 18.358531 0.778359 2.871806 5.380616 2.067496 10.780464 -0.000003 18 C 7.606368 0.444528 4.750200 -0.031551 38.790014 0.43086325E+03 0.10006873E+05 9.824006 6.819329 0.157302 2.058045 0.999297 26.895425 74.394716 0.651586 0.404739 -1.082506 -0.031967 -0.019561 -0.040235 0.054985 0.002225 -0.015309 -0.008767 -0.008603 0.001476 -0.018322 0.000046 0.018276 12.409248 16.749318 0.929579 3.448975 5.749268 3.050674 14.729156 0.000000 19 C 8.398698 0.910665 5.942100 0.661937 22.428334 0.23267611E+03 0.47421857E+04 7.411977 5.471903 -0.095845 2.042846 0.999407 21.552767 60.284196 0.622763 0.482566 -1.011976 0.035895 0.022204 0.058126 0.071834 -0.039966 -0.013559 -0.036383 -0.129812 -0.192113 -0.082820 -0.031039 0.113859 8.803004 10.035107 1.453875 1.648050 4.730674 1.520917 11.643232 -0.000001 20 C 4.068666 9.827979 11.981350 -0.105818 35.605375 0.42253724E+03 0.99008948E+04 9.525431 6.952706 -0.114875 1.935827 0.999499 29.451957 85.585675 0.609288 0.429016 -1.052293 -0.011246 0.010258 -0.013750 0.020513 -0.001432 0.028071 0.023162 -0.082945 0.006455 -0.057476 0.004814 0.052662 11.506535 18.358528 0.778359 -2.871805 5.380615 -2.067496 10.780462 -0.000003 21 C 2.683632 9.845472 12.000200 -0.031551 38.790004 0.43086316E+03 0.10006870E+05 9.824004 6.819328 0.157303 2.058045 0.999297 26.895422 74.394700 0.651587 0.404739 -1.082506 0.031967 0.019561 -0.040235 0.054985 0.002225 0.015309 0.008767 -0.008603 0.001476 -0.018322 0.000046 0.018276 12.409244 16.749314 0.929578 -3.448973 5.749267 -3.050673 14.729152 0.000000 22 C 1.891302 9.379335 13.192100 0.661937 22.428330 0.23267609E+03 0.47421853E+04 7.411975 5.471903 -0.095844 2.042846 0.999407 21.552766 60.284189 0.622763 0.482565 -1.011976 -0.035895 -0.022204 0.058126 0.071834 -0.039966 0.013559 0.036383 -0.129812 -0.192113 -0.082820 -0.031039 0.113859 8.803002 10.035104 1.453875 -1.648050 4.730673 -1.520917 11.643229 -0.000001 23 C 9.827979 6.221334 8.356350 -0.105818 35.605384 0.42253734E+03 0.99008980E+04 9.525433 6.952707 -0.114876 1.935827 0.999499 29.451961 85.585695 0.609288 0.429017 -1.052293 0.010258 0.011246 -0.013750 0.020513 0.001432 0.023162 -0.028071 0.082945 0.006455 -0.057476 0.004814 0.052661 11.506538 5.380616 -0.778360 -2.067496 18.358533 2.871806 10.780465 -0.000003 24 C 9.845472 7.606368 8.375200 -0.031551 38.790011 0.43086322E+03 0.10006872E+05 9.824005 6.819329 0.157303 2.058045 0.999297 26.895424 74.394711 0.651587 0.404739 -1.082506 0.019561 -0.031967 -0.040235 0.054985 -0.002225 0.008767 -0.015309 0.008603 0.001476 -0.018322 0.000046 0.018276 12.409247 5.749268 -0.929579 -3.050674 16.749317 3.448974 14.729155 0.000000 25 C 9.379335 8.398698 9.567100 0.661937 22.428335 0.23267612E+03 0.47421861E+04 7.411977 5.471904 -0.095845 2.042846 0.999407 21.552768 60.284201 0.622763 0.482566 -1.011976 -0.022204 0.035895 0.058126 0.071834 0.039966 0.036383 -0.013559 0.129812 -0.192113 -0.082820 -0.031039 0.113859 8.803005 4.730674 -1.453875 -1.520917 10.035107 1.648050 11.643233 -0.000001 26 C 0.462021 4.068666 1.106350 -0.105818 35.605380 0.42253730E+03 0.99008967E+04 9.525432 6.952707 -0.114876 1.935827 0.999499 29.451959 85.585687 0.609288 0.429017 -1.052293 -0.010258 -0.011246 -0.013750 0.020513 0.001432 -0.023162 0.028071 0.082945 0.006455 -0.057476 0.004814 0.052662 11.506537 5.380616 -0.778359 2.067496 18.358531 -2.871806 10.780464 -0.000003 27 C 0.444528 2.683632 1.125200 -0.031551 38.790011 0.43086322E+03 0.10006872E+05 9.824006 6.819329 0.157303 2.058045 0.999297 26.895424 74.394713 0.651586 0.404739 -1.082506 -0.019561 0.031967 -0.040235 0.054985 -0.002225 -0.008767 0.015309 0.008603 0.001476 -0.018322 0.000046 0.018276 12.409247 5.749268 -0.929578 3.050673 16.749318 -3.448975 14.729155 0.000000 28 C 0.910665 1.891302 2.317100 0.661937 22.428331 0.23267610E+03 0.47421856E+04 7.411976 5.471903 -0.095845 2.042846 0.999407 21.552767 60.284195 0.622763 0.482566 -1.011976 0.022204 -0.035895 0.058126 0.071834 0.039966 -0.036383 0.013559 0.129812 -0.192113 -0.082820 -0.031039 0.113859 8.803003 4.730674 -1.453875 1.520917 10.035106 -1.648050 11.643231 -0.000001 29 C 4.068666 0.462021 9.768650 -0.105818 35.605372 0.42253720E+03 0.99008935E+04 9.525430 6.952705 -0.114875 1.935827 0.999499 29.451955 85.585664 0.609288 0.429016 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43.049560 0.67364919E+03 0.17178029E+05 9.828960 8.152822 -0.045091 2.015572 0.994801 29.452648 80.414203 0.649162 0.370010 -1.127493 -0.012378 -0.076692 -0.005121 0.077854 -0.022163 0.025906 0.010276 0.092092 -0.221737 -0.080775 -0.010524 0.091299 11.070810 7.879910 2.421609 -0.596561 16.979173 -0.281066 8.353347 0.000001 74 O 9.307305 2.485035 11.072200 -0.639529 35.403609 0.51164424E+03 0.12116209E+05 8.431801 6.891227 0.508094 2.209512 0.997072 27.828680 71.978244 0.743107 0.348062 -1.150873 0.027586 0.017992 0.065584 0.073389 -0.029011 -0.023296 -0.047921 0.069863 0.055076 -0.082497 0.034214 0.048283 9.556901 5.410766 0.113364 0.925879 7.505847 -1.211244 15.754089 -0.000002 75 O 9.543975 6.830502 13.664800 -0.636565 37.584246 0.52690445E+03 0.12571773E+05 8.831024 7.016489 0.449401 2.188039 0.997133 27.939771 72.578780 0.732660 0.350380 -1.148767 0.058620 -0.046077 0.031506 0.080945 -0.026718 -0.025547 -0.019392 0.105127 0.130871 -0.085664 0.022121 0.063543 10.395928 7.097548 -3.006011 2.570084 14.353867 -4.470378 9.736369 -0.000002 76 O 9.130317 0.684285 12.329350 -0.645005 43.049556 0.67364924E+03 0.17178030E+05 9.828959 8.152823 -0.045091 2.015572 0.994801 29.452648 80.414201 0.649162 0.370010 -1.127493 0.012378 0.076692 -0.005121 0.077854 -0.022163 -0.025906 -0.010276 0.092092 -0.221737 -0.080775 -0.010524 0.091299 11.070809 7.879910 2.421609 0.596561 16.979169 0.281068 8.353347 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000023 The total net atomic charge of the unit cell is 0.000002 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= 113688 The rms potential error without charges in kcal/mol is= 3.26204 The rms potential error with partial charges in kcal/mol is= 0.68729 The RRMSE value at monopole order= 0.21069 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67253 The RRMSE value at monopole order with cloud penetration is= 0.20617 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36200 The RRMSE value at dipole order= 0.11097 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34008 The RRMSE value at dipole order with cloud penetration= 0.10425 ****************************************************** 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.