76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.223000 0.000000 0.000000 }, { 0.000000 10.223000 0.000000 }, { 0.000000 0.000000 14.493000 }] Y 6.647301 6.647301 12.681375 1.865566 Y 3.575699 3.575699 5.434875 1.865566 Y 3.575699 6.647301 1.811625 1.865566 Y 6.647301 3.575699 9.058125 1.865566 H 9.625977 5.885381 1.759450 0.129573 H 0.597023 4.337619 9.005950 0.129573 H 4.337619 9.625977 5.382700 0.129573 H 5.885381 0.597023 12.629200 0.129572 H 0.597023 5.885381 12.733550 0.129573 H 9.625977 4.337619 5.487050 0.129573 H 5.885381 9.625977 9.110300 0.129573 H 4.337619 0.597023 1.863800 0.129573 H 6.166514 5.111500 3.623250 0.101527 H 4.056486 5.111500 10.869750 0.101528 H 5.111500 6.166514 7.246500 0.101527 H 5.111500 4.056486 0.000000 0.101528 C 7.718365 5.612427 2.484100 -0.032427 C 9.139362 5.591981 2.494245 -0.095364 C 6.890302 6.021347 1.347849 0.664213 C 2.504635 4.610573 9.730600 -0.032427 C 1.083638 4.631019 9.740745 -0.095364 C 3.332698 4.201653 8.594349 0.664213 C 4.610573 7.718365 6.107350 -0.032427 C 4.631019 9.139362 6.117495 -0.095364 C 4.201653 6.890302 4.971099 0.664213 C 5.612427 2.504635 13.353850 -0.032427 C 5.591981 1.083638 13.363995 -0.095364 C 6.021347 3.332698 12.217599 0.664213 C 2.504635 5.612427 12.008900 -0.032427 C 1.083638 5.591981 11.998755 -0.095364 C 3.332698 6.021347 13.145151 0.664213 C 7.718365 4.610573 4.762400 -0.032427 C 9.139362 4.631019 4.752255 -0.095364 C 6.890302 4.201653 5.898651 0.664213 C 5.612427 7.718365 8.385650 -0.032427 C 5.591981 9.139362 8.375505 -0.095364 C 6.021347 6.890302 9.521901 0.664213 C 4.610573 2.504635 1.139150 -0.032427 C 4.631019 1.083638 1.129005 -0.095364 C 4.201653 3.332698 2.275401 0.664213 C 7.094762 5.111500 3.623250 -0.124850 C 9.783411 5.111500 3.623250 -0.044100 C 1.165422 5.111500 3.623250 0.655439 C 3.128238 5.111500 10.869750 -0.124850 C 0.439589 5.111500 10.869750 -0.044100 C 9.057578 5.111500 10.869750 0.655439 C 5.111500 7.094762 7.246500 -0.124850 C 5.111500 9.783411 7.246500 -0.044100 C 5.111500 1.165422 7.246500 0.655439 C 5.111500 3.128238 0.000000 -0.124850 C 5.111500 0.439589 0.000000 -0.044100 C 5.111500 9.057578 0.000000 0.655439 O 7.554797 6.080640 0.208699 -0.672728 O 5.735103 6.297368 1.478286 -0.604498 O 1.682706 4.315128 4.456598 -0.615559 O 2.668203 4.142360 7.455199 -0.672728 O 4.487897 3.925632 8.724786 -0.604498 O 8.540294 5.907872 11.703098 -0.615559 O 4.142360 7.554797 3.831949 -0.672728 O 3.925632 5.735103 5.101536 -0.604498 O 5.907872 1.682706 8.079848 -0.615559 O 6.080640 2.668203 11.078449 -0.672728 O 6.297368 4.487897 12.348036 -0.604498 O 4.315128 8.540294 0.833348 -0.615559 O 2.668203 6.080640 14.284301 -0.672728 O 4.487897 6.297368 13.014714 -0.604498 O 8.540294 4.315128 10.036403 -0.615559 O 7.554797 4.142360 7.037801 -0.672728 O 5.735103 3.925632 5.768214 -0.604498 O 1.682706 5.907872 2.789903 -0.615560 O 6.080640 7.554797 10.661051 -0.672728 O 6.297368 5.735103 9.391464 -0.604498 O 4.315128 1.682706 6.413153 -0.615559 O 4.142360 2.668203 3.414551 -0.672728 O 3.925632 4.487897 2.144964 -0.604498 O 5.907872 8.540294 13.659653 -0.615559 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 6.647301 6.647301 12.681375 1.865566 186.742333 0.39487102E+04 0.14988033E+06 24.669116 19.391885 0.091962 1.772459 0.999906 69.670992 200.787987 0.451857 0.357122 -1.189101 0.045912 0.045912 0.000000 0.064929 0.125763 0.041886 -0.041887 -0.000000 -0.530924 -0.198711 -0.015540 0.214251 29.764695 27.460649 -3.822730 -3.044792 27.460645 3.044791 34.372792 0.000023 2 Y 3.575699 3.575699 5.434875 1.865566 186.742287 0.39487093E+04 0.14988028E+06 24.669111 19.391882 0.091961 1.772459 0.999906 69.670986 200.787960 0.451857 0.357122 -1.189101 -0.045912 -0.045912 -0.000000 0.064929 0.125763 -0.041886 0.041887 -0.000000 -0.530923 -0.198710 -0.015540 0.214250 29.764689 27.460640 -3.822727 3.044788 27.460637 -3.044788 34.372791 0.000027 3 Y 3.575699 6.647301 1.811625 1.865566 186.742307 0.39487095E+04 0.14988029E+06 24.669114 19.391884 0.091961 1.772459 0.999906 69.670984 200.787962 0.451857 0.357122 -1.189101 -0.045912 0.045912 -0.000000 0.064929 -0.125763 0.041887 0.041887 -0.000000 -0.530922 -0.198710 -0.015540 0.214250 29.764694 27.460640 3.822729 -3.044789 27.460648 -3.044791 34.372793 0.000029 4 Y 6.647301 3.575699 9.058125 1.865566 186.742319 0.39487098E+04 0.14988031E+06 24.669115 19.391884 0.091962 1.772459 0.999906 69.670987 200.787972 0.451857 0.357122 -1.189101 0.045912 -0.045912 -0.000000 0.064929 -0.125763 -0.041887 -0.041887 0.000000 -0.530924 -0.198711 -0.015540 0.214250 29.764695 27.460645 3.822730 3.044791 27.460647 3.044790 34.372791 0.000026 5 H 9.625977 5.885381 1.759450 0.129573 1.111752 0.80976485E+01 0.79249969E+02 1.727395 1.629875 -1.150942 2.343885 0.996847 3.408219 9.337492 0.508727 1.230215 -0.720365 0.020348 0.010588 -0.034325 0.041283 -0.000753 -0.011098 -0.006122 -0.000951 0.018255 -0.012553 -0.002152 0.014704 1.762316 1.924376 0.121670 -0.302886 1.382074 -0.220232 1.980497 -0.000001 6 H 0.597023 4.337619 9.005950 0.129573 1.111751 0.80976482E+01 0.79249974E+02 1.727395 1.629876 -1.150941 2.343885 0.996847 3.408219 9.337496 0.508727 1.230216 -0.720365 -0.020348 -0.010588 -0.034325 0.041283 -0.000753 0.011098 0.006122 -0.000951 0.018255 -0.012553 -0.002152 0.014704 1.762316 1.924377 0.121670 0.302886 1.382074 0.220233 1.980498 -0.000001 7 H 4.337619 9.625977 5.382700 0.129573 1.111752 0.80976497E+01 0.79249986E+02 1.727395 1.629875 -1.150942 2.343885 0.996847 3.408219 9.337493 0.508727 1.230215 -0.720365 -0.010588 0.020348 -0.034325 0.041283 0.000753 0.006122 -0.011098 0.000951 0.018255 -0.012552 -0.002152 0.014704 1.762316 1.382074 -0.121670 0.220232 1.924376 -0.302886 1.980498 -0.000001 8 H 5.885381 0.597023 12.629200 0.129572 1.111752 0.80976571E+01 0.79250086E+02 1.727397 1.629877 -1.150942 2.343885 0.996847 3.408221 9.337504 0.508726 1.230217 -0.720365 0.010588 -0.020348 -0.034325 0.041283 0.000753 -0.006122 0.011098 0.000951 0.018255 -0.012552 -0.002152 0.014704 1.762318 1.382075 -0.121671 -0.220233 1.924379 0.302887 1.980500 -0.000001 9 H 0.597023 5.885381 12.733550 0.129573 1.111751 0.80976429E+01 0.79249909E+02 1.727395 1.629875 -1.150941 2.343886 0.996847 3.408218 9.337492 0.508727 1.230216 -0.720365 -0.020348 0.010588 0.034325 0.041283 0.000753 -0.011098 0.006122 -0.000951 0.018255 -0.012552 -0.002152 0.014704 1.762316 1.924376 -0.121670 -0.302886 1.382074 0.220232 1.980497 -0.000001 10 H 9.625977 4.337619 5.487050 0.129573 1.111752 0.80976510E+01 0.79250000E+02 1.727395 1.629875 -1.150942 2.343885 0.996847 3.408219 9.337492 0.508727 1.230215 -0.720365 0.020348 -0.010588 0.034325 0.041283 0.000753 0.011098 -0.006122 -0.000951 0.018255 -0.012552 -0.002152 0.014704 1.762316 1.924376 -0.121670 0.302886 1.382074 -0.220232 1.980497 -0.000001 11 H 5.885381 9.625977 9.110300 0.129573 1.111752 0.80976522E+01 0.79250023E+02 1.727396 1.629876 -1.150942 2.343885 0.996847 3.408220 9.337499 0.508727 1.230216 -0.720365 0.010588 0.020348 0.034325 0.041283 -0.000753 0.006122 0.011098 0.000951 0.018255 -0.012552 -0.002152 0.014704 1.762317 1.382074 0.121671 0.220233 1.924378 0.302886 1.980499 -0.000001 12 H 4.337619 0.597023 1.863800 0.129573 1.111752 0.80976484E+01 0.79249972E+02 1.727395 1.629876 -1.150941 2.343885 0.996847 3.408219 9.337494 0.508727 1.230216 -0.720365 -0.010588 -0.020348 0.034325 0.041284 -0.000753 -0.006122 -0.011098 0.000951 0.018255 -0.012553 -0.002152 0.014704 1.762316 1.382074 0.121670 -0.220232 1.924377 -0.302886 1.980498 -0.000001 13 H 6.166514 5.111500 3.623250 0.101527 0.958959 0.71315258E+01 0.69630284E+02 1.732756 1.656677 -1.499945 2.157696 0.992023 4.092199 12.327043 0.434676 1.443193 -0.672120 -0.033654 0.000000 0.000000 0.033654 -0.000000 -0.000000 0.003090 0.011646 -0.001853 -0.007008 0.000876 0.006132 1.778073 2.314849 0.000000 0.000000 1.381132 -0.036619 1.638238 0.000001 14 H 4.056486 5.111500 10.869750 0.101528 0.958959 0.71315263E+01 0.69630289E+02 1.732756 1.656677 -1.499945 2.157696 0.992023 4.092199 12.327043 0.434676 1.443193 -0.672120 0.033654 -0.000000 0.000000 0.033654 -0.000000 0.000000 -0.003090 0.011646 -0.001853 -0.007008 0.000876 0.006132 1.778073 2.314848 0.000000 0.000000 1.381132 0.036619 1.638238 0.000001 15 H 5.111500 6.166514 7.246500 0.101527 0.958959 0.71315258E+01 0.69630284E+02 1.732756 1.656677 -1.499945 2.157696 0.992023 4.092199 12.327043 0.434676 1.443193 -0.672120 0.000000 -0.033654 -0.000000 0.033654 -0.000000 -0.003090 -0.000000 -0.011646 -0.001853 -0.007008 0.000876 0.006132 1.778073 1.381132 0.000000 0.036619 2.314849 -0.000000 1.638238 0.000001 16 H 5.111500 4.056486 0.000000 0.101528 0.958959 0.71315263E+01 0.69630289E+02 1.732756 1.656677 -1.499945 2.157696 0.992023 4.092199 12.327043 0.434676 1.443193 -0.672120 0.000000 0.033654 -0.000000 0.033654 -0.000000 0.003090 -0.000000 -0.011646 -0.001853 -0.007008 0.000876 0.006132 1.778073 1.381132 -0.000000 -0.036619 2.314848 0.000000 1.638238 0.000001 17 C 7.718365 5.612427 2.484100 -0.032427 39.041113 0.42487178E+03 0.98396555E+04 9.874927 6.780679 0.156631 2.060958 0.999392 26.777138 74.119978 0.651725 0.405807 -1.081087 0.034369 -0.012886 0.031947 0.048661 -0.004290 -0.023355 0.006599 -0.007334 -0.004417 -0.025647 0.001460 0.024188 12.519854 16.450243 -1.152431 3.875004 5.874683 -3.307201 15.234636 -0.000002 18 C 9.139362 5.591981 2.494245 -0.095364 35.954950 0.43750928E+03 0.10329748E+05 9.586364 7.076817 -0.132308 1.929462 0.999408 29.527213 85.815019 0.604343 0.429260 -1.053326 -0.013945 -0.008204 0.009914 0.018975 0.005223 -0.028823 0.024378 -0.075145 -0.000784 -0.056123 0.005663 0.050461 11.495549 18.238668 -0.811283 2.590792 5.404144 -2.052457 10.843836 -0.000003 19 C 6.890302 6.021347 1.347849 0.664213 22.394652 0.22865179E+03 0.46470272E+04 7.431900 5.446212 -0.106376 2.040878 0.999417 21.521448 60.414512 0.619526 0.486458 -1.008393 -0.031407 0.020040 -0.058867 0.069666 0.041235 -0.018474 0.031167 -0.134153 -0.164852 -0.081259 -0.028830 0.110089 8.851246 10.508451 -1.635736 1.857675 4.762396 -1.460215 11.282890 -0.000002 20 C 2.504635 4.610573 9.730600 -0.032427 39.041123 0.42487187E+03 0.98396583E+04 9.874930 6.780681 0.156631 2.060958 0.999392 26.777141 74.119998 0.651725 0.405807 -1.081087 -0.034369 0.012886 0.031947 0.048661 -0.004290 0.023355 -0.006599 -0.007334 -0.004417 -0.025647 0.001460 0.024188 12.519858 16.450250 -1.152432 -3.875007 5.874684 3.307202 15.234640 -0.000002 21 C 1.083638 4.631019 9.740745 -0.095364 35.954975 0.43750959E+03 0.10329758E+05 9.586371 7.076821 -0.132308 1.929462 0.999408 29.527222 85.815075 0.604343 0.429260 -1.053325 0.013945 0.008204 0.009914 0.018975 0.005223 0.028823 -0.024378 -0.075145 -0.000784 -0.056123 0.005663 0.050461 11.495559 18.238685 -0.811284 -2.590795 5.404147 2.052458 10.843844 -0.000003 22 C 3.332698 4.201653 8.594349 0.664213 22.394655 0.22865182E+03 0.46470279E+04 7.431901 5.446212 -0.106376 2.040878 0.999417 21.521450 60.414518 0.619526 0.486458 -1.008393 0.031407 -0.020040 -0.058867 0.069666 0.041235 0.018474 -0.031167 -0.134153 -0.164852 -0.081259 -0.028830 0.110089 8.851247 10.508453 -1.635736 -1.857676 4.762396 1.460216 11.282891 -0.000002 23 C 4.610573 7.718365 6.107350 -0.032427 39.041114 0.42487178E+03 0.98396556E+04 9.874928 6.780680 0.156631 2.060958 0.999392 26.777138 74.119980 0.651725 0.405807 -1.081087 0.012886 0.034369 0.031947 0.048661 0.004290 -0.006599 -0.023355 0.007334 -0.004417 -0.025647 0.001460 0.024188 12.519855 5.874683 1.152431 3.307201 16.450244 3.875005 15.234637 -0.000002 24 C 4.631019 9.139362 6.117495 -0.095364 35.954954 0.43750931E+03 0.10329749E+05 9.586365 7.076817 -0.132308 1.929462 0.999408 29.527215 85.815030 0.604343 0.429260 -1.053326 0.008204 -0.013945 0.009914 0.018975 -0.005223 -0.024378 -0.028823 0.075145 -0.000784 -0.056123 0.005663 0.050460 11.495551 5.404144 0.811283 2.052457 18.238669 2.590793 10.843838 -0.000003 25 C 4.201653 6.890302 4.971099 0.664213 22.394653 0.22865180E+03 0.46470275E+04 7.431901 5.446212 -0.106376 2.040878 0.999417 21.521449 60.414515 0.619526 0.486458 -1.008393 -0.020040 -0.031408 -0.058867 0.069666 -0.041235 -0.031167 -0.018474 0.134153 -0.164852 -0.081259 -0.028830 0.110089 8.851246 4.762396 1.635736 1.460215 10.508452 1.857675 11.282891 -0.000002 26 C 5.612427 2.504635 13.353850 -0.032427 39.041115 0.42487177E+03 0.98396554E+04 9.874928 6.780680 0.156632 2.060959 0.999392 26.777138 74.119982 0.651725 0.405807 -1.081087 -0.012886 -0.034369 0.031947 0.048661 0.004290 0.006599 0.023355 0.007334 -0.004417 -0.025647 0.001460 0.024188 12.519856 5.874683 1.152431 -3.307201 16.450247 -3.875005 15.234637 -0.000002 27 C 5.591981 1.083638 13.363995 -0.095364 35.954972 0.43750955E+03 0.10329757E+05 9.586370 7.076821 -0.132308 1.929462 0.999408 29.527222 85.815076 0.604343 0.429260 -1.053325 -0.008204 0.013946 0.009914 0.018975 -0.005224 0.024378 0.028823 0.075145 -0.000784 -0.056123 0.005663 0.050460 11.495558 5.404147 0.811284 -2.052459 18.238682 -2.590794 10.843844 -0.000003 28 C 6.021347 3.332698 12.217599 0.664213 22.394652 0.22865179E+03 0.46470273E+04 7.431900 5.446212 -0.106376 2.040878 0.999417 21.521449 60.414515 0.619526 0.486458 -1.008393 0.020040 0.031407 -0.058867 0.069666 -0.041235 0.031167 0.018474 0.134153 -0.164852 -0.081259 -0.028830 0.110089 8.851246 4.762396 1.635736 -1.460215 10.508452 -1.857676 11.282890 -0.000002 29 C 2.504635 5.612427 12.008900 -0.032427 39.041121 0.42487184E+03 0.98396574E+04 9.874930 6.780680 0.156631 2.060958 0.999392 26.777140 74.119993 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-0.000004 73 O 4.315128 1.682706 6.413153 -0.615559 36.063256 0.50836520E+03 0.12020551E+05 8.581966 6.893689 0.448188 2.196650 0.997079 27.514226 71.137322 0.738922 0.350557 -1.148693 0.044037 -0.049384 0.021658 0.069621 -0.024445 -0.015798 -0.015016 0.111709 0.140180 -0.086764 0.029824 0.056940 9.981544 7.047743 -2.802586 2.515881 13.515404 -4.060492 9.381484 -0.000004 74 O 4.142360 2.668203 3.414551 -0.672728 36.977155 0.55268366E+03 0.13311694E+05 8.647035 7.126977 0.587136 2.223023 0.997414 28.426555 73.583930 0.737877 0.344640 -1.156430 0.024797 -0.030210 -0.063659 0.074700 0.025645 0.019049 -0.064341 0.037761 0.100060 -0.085604 0.013561 0.072044 9.796325 5.528134 -0.134633 -0.847466 7.774037 -1.137312 16.086804 -0.000009 75 O 3.925632 4.487897 2.144964 -0.604498 41.000409 0.61632096E+03 0.15415117E+05 9.581059 7.857331 -0.197898 1.981937 0.994617 28.655319 78.220400 0.651916 0.375642 -1.119996 0.004116 -0.075266 0.003189 0.075446 0.026416 0.025711 -0.005025 0.109363 -0.206880 -0.074670 -0.023976 0.098646 10.807820 7.684401 -2.583573 -0.616479 16.719370 0.459206 8.019688 -0.000004 76 O 5.907872 8.540294 13.659653 -0.615559 36.063274 0.50836548E+03 0.12020559E+05 8.581969 6.893692 0.448188 2.196650 0.997079 27.514229 71.137340 0.738922 0.350557 -1.148693 -0.044037 0.049384 0.021658 0.069621 -0.024445 0.015798 0.015016 0.111709 0.140180 -0.086764 0.029824 0.056940 9.981549 7.047746 -2.802587 -2.515882 13.515412 4.060494 9.381488 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000107 The total net atomic charge of the unit cell is 0.000008 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= 111276 The rms potential error without charges in kcal/mol is= 2.98047 The rms potential error with partial charges in kcal/mol is= 0.45995 The RRMSE value at monopole order= 0.15432 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44267 The RRMSE value at monopole order with cloud penetration is= 0.14852 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37099 The RRMSE value at dipole order= 0.12447 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34763 The RRMSE value at dipole order with cloud penetration= 0.11664 ****************************************************** 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.