76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.308700 0.000000 0.000000 }, { 0.000000 10.308700 0.000000 }, { 0.000000 0.000000 13.967000 }] Dy 6.447989 6.447989 12.221125 2.124853 Dy 3.860711 3.860711 5.237625 2.124853 Dy 3.860711 6.447989 1.745875 2.124852 Dy 6.447989 3.860711 8.729375 2.124853 H 5.818230 9.906661 8.889996 0.136993 H 4.490470 0.402039 1.906496 0.136993 H 0.402039 5.818230 12.381746 0.136993 H 9.906661 4.490470 5.398246 0.136993 H 4.490470 9.906661 5.077005 0.136993 H 5.818230 0.402039 12.060505 0.136993 H 9.906661 5.818230 1.585255 0.136993 H 0.402039 4.490470 8.568755 0.136993 H 5.154350 6.437783 6.983500 0.106259 H 5.154350 3.870917 0.000000 0.106259 H 3.870917 5.154350 10.475250 0.106259 H 6.437783 5.154350 3.491750 0.106259 C 5.917194 7.285158 9.374650 0.667349 C 5.533710 8.044909 8.119017 -0.024712 C 5.549173 9.442769 8.130191 -0.102423 C 4.391506 3.023542 2.391150 0.667349 C 4.774990 2.263791 1.135517 -0.024712 C 4.759527 0.865931 1.146691 -0.102424 C 3.023542 5.917194 12.866400 0.667349 C 2.263791 5.533710 11.610767 -0.024712 C 0.865931 5.549173 11.621941 -0.102423 C 7.285158 4.391506 5.882900 0.667349 C 8.044909 4.774990 4.627267 -0.024712 C 9.442769 4.759527 4.638441 -0.102423 C 4.391506 7.285158 4.592350 0.667349 C 4.774990 8.044909 5.847983 -0.024712 C 4.759527 9.442769 5.836809 -0.102423 C 5.917194 3.023542 11.575850 0.667349 C 5.533710 2.263791 12.831483 -0.024712 C 5.549173 0.865931 12.820309 -0.102424 C 7.285158 5.917194 1.100600 0.667349 C 8.044909 5.533710 2.356233 -0.024712 C 9.442769 5.549173 2.345059 -0.102424 C 3.023542 4.391506 8.084100 0.667349 C 2.263791 4.774990 9.339733 -0.024712 C 0.865931 4.759527 9.328559 -0.102423 C 5.154350 10.130359 6.983500 -0.018591 C 5.154350 7.367628 6.983500 -0.114175 C 5.154350 1.322606 6.983500 0.678899 C 5.154350 0.178341 0.000000 -0.018591 C 5.154350 2.941072 0.000000 -0.114175 C 5.154350 8.986094 0.000000 0.678899 C 0.178341 5.154350 10.475250 -0.018591 C 2.941072 5.154350 10.475250 -0.114175 C 8.986094 5.154350 10.475250 0.678899 C 10.130359 5.154350 3.491750 -0.018591 C 7.367628 5.154350 3.491750 -0.114175 C 1.322606 5.154350 3.491750 0.678899 O 5.997602 7.859353 10.450109 -0.630233 O 6.005849 1.900924 7.722354 -0.678893 O 6.094503 6.040898 9.286658 -0.756704 O 4.311098 2.449347 3.466609 -0.630233 O 4.302851 8.407776 0.738854 -0.678892 O 4.214197 4.267802 2.303158 -0.756704 O 2.449347 5.997602 -0.025141 -0.630233 O 8.407776 6.005849 11.214104 -0.678893 O 4.267802 6.094503 12.778408 -0.756704 O 7.859353 4.311098 6.958359 -0.630233 O 1.900924 4.302851 4.230604 -0.678893 O 6.040898 4.214197 5.794908 -0.756704 O 4.311098 7.859353 3.516891 -0.630233 O 4.302851 1.900924 6.244646 -0.678893 O 4.214197 6.040898 4.680342 -0.756704 O 5.997602 2.449347 10.500391 -0.630233 O 6.005849 8.407776 13.228146 -0.678893 O 6.094503 4.267802 11.663842 -0.756704 O 7.859353 5.997602 0.025141 -0.630233 O 1.900924 6.005849 2.752896 -0.678893 O 6.040898 6.094503 1.188592 -0.756704 O 2.449347 4.311098 7.008641 -0.630233 O 8.407776 4.302851 9.736396 -0.678893 O 4.267802 4.214197 8.172092 -0.756704 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 Dy 6.447989 6.447989 12.221125 2.124853 125.092357 0.24975386E+04 0.80212918E+05 16.216397 13.231907 2.262185 2.493619 0.999815 69.397008 154.953766 0.725454 0.262884 -1.353017 0.004951 0.004951 -0.000000 0.007001 0.086710 0.008519 -0.008519 -0.000000 -0.206199 -0.075108 -0.045968 0.121076 19.387945 18.195535 -2.391710 -1.449356 18.195538 1.449357 21.772761 0.000001 2 Dy 3.860711 3.860711 5.237625 2.124853 125.092365 0.24975388E+04 0.80212928E+05 16.216398 13.231908 2.262185 2.493619 0.999815 69.397009 154.953772 0.725454 0.262884 -1.353017 -0.004951 -0.004951 -0.000000 0.007001 0.086710 -0.008519 0.008519 0.000000 -0.206199 -0.075108 -0.045968 0.121076 19.387945 18.195537 -2.391710 1.449357 18.195537 -1.449356 21.772762 0.000001 3 Dy 3.860711 6.447989 1.745875 2.124852 125.092393 0.24975395E+04 0.80212955E+05 16.216401 13.231910 2.262185 2.493619 0.999815 69.397012 154.953787 0.725454 0.262884 -1.353017 -0.004951 0.004951 -0.000000 0.007001 -0.086710 0.008519 0.008519 0.000000 -0.206198 -0.075108 -0.045968 0.121076 19.387949 18.195541 2.391710 -1.449357 18.195541 -1.449357 21.772765 0.000001 4 Dy 6.447989 3.860711 8.729375 2.124853 125.092367 0.24975389E+04 0.80212931E+05 16.216399 13.231908 2.262185 2.493619 0.999815 69.397009 154.953773 0.725454 0.262884 -1.353017 0.004951 -0.004951 0.000000 0.007001 -0.086710 -0.008519 -0.008519 -0.000000 -0.206199 -0.075108 -0.045968 0.121076 19.387946 18.195536 2.391709 1.449356 18.195538 1.449356 21.772764 0.000001 5 H 5.818230 9.906661 8.889996 0.136993 1.045573 0.74902520E+01 0.72141575E+02 1.682818 1.586111 -1.119832 2.368065 0.996709 3.353587 9.219011 0.504911 1.259511 -0.713646 0.012774 0.021233 0.033992 0.042065 -0.000566 0.006678 0.008336 -0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719574 1.326374 0.104672 0.198500 1.841172 0.307771 1.991175 -0.000000 6 H 4.490470 0.402039 1.906496 0.136993 1.045573 0.74902513E+01 0.72141563E+02 1.682817 1.586110 -1.119831 2.368065 0.996709 3.353587 9.219009 0.504911 1.259510 -0.713646 -0.012774 -0.021233 0.033992 0.042065 -0.000566 -0.006678 -0.008336 -0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719573 1.326374 0.104672 -0.198500 1.841171 -0.307771 1.991174 -0.000000 7 H 0.402039 5.818230 12.381746 0.136993 1.045572 0.74902480E+01 0.72141518E+02 1.682817 1.586110 -1.119831 2.368065 0.996709 3.353586 9.219003 0.504912 1.259509 -0.713646 -0.021233 0.012774 0.033992 0.042065 0.000566 -0.008336 0.006678 0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719572 1.841170 -0.104672 -0.307771 1.326373 0.198500 1.991173 -0.000000 8 H 9.906661 4.490470 5.398246 0.136993 1.045572 0.74902483E+01 0.72141529E+02 1.682817 1.586110 -1.119832 2.368065 0.996709 3.353586 9.219007 0.504911 1.259511 -0.713646 0.021233 -0.012774 0.033992 0.042065 0.000566 0.008336 -0.006678 0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719573 1.841171 -0.104672 0.307771 1.326374 -0.198500 1.991174 -0.000000 9 H 4.490470 9.906661 5.077005 0.136993 1.045572 0.74902428E+01 0.72141467E+02 1.682817 1.586110 -1.119831 2.368065 0.996709 3.353586 9.219008 0.504911 1.259511 -0.713646 -0.012774 0.021233 -0.033992 0.042065 0.000566 0.006678 -0.008336 -0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719573 1.326374 -0.104672 0.198500 1.841171 -0.307771 1.991174 -0.000000 10 H 5.818230 0.402039 12.060505 0.136993 1.045572 0.74902459E+01 0.72141501E+02 1.682817 1.586110 -1.119832 2.368065 0.996709 3.353587 9.219010 0.504911 1.259511 -0.713646 0.012774 -0.021233 -0.033992 0.042065 0.000566 -0.006678 0.008336 -0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719573 1.326374 -0.104672 -0.198500 1.841171 0.307771 1.991174 -0.000000 11 H 9.906661 5.818230 1.585255 0.136993 1.045572 0.74902461E+01 0.72141502E+02 1.682817 1.586110 -1.119831 2.368065 0.996709 3.353587 9.219009 0.504912 1.259510 -0.713646 0.021233 0.012774 -0.033992 0.042065 -0.000566 -0.008336 -0.006678 0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719573 1.841171 0.104672 -0.307771 1.326374 -0.198500 1.991173 -0.000000 12 H 0.402039 4.490470 8.568755 0.136993 1.045572 0.74902438E+01 0.72141471E+02 1.682816 1.586109 -1.119832 2.368065 0.996709 3.353586 9.219004 0.504912 1.259510 -0.713646 -0.021233 -0.012774 -0.033992 0.042065 -0.000566 0.008336 0.006678 0.001851 0.014526 -0.010389 -0.002010 0.012399 1.719572 1.841171 0.104672 0.307771 1.326373 0.198500 1.991173 -0.000000 13 H 5.154350 6.437783 6.983500 0.106259 1.021423 0.74769782E+01 0.73908344E+02 1.806238 1.695465 -1.537899 2.135263 0.992017 4.176097 12.678074 0.429790 1.441726 -0.671957 -0.000000 -0.031884 -0.000000 0.031884 0.000000 -0.005019 -0.000000 -0.003813 0.000609 -0.006042 0.001805 0.004237 1.874990 1.418694 -0.000000 0.023367 2.531444 0.000000 1.674831 0.000000 14 H 5.154350 3.870917 0.000000 0.106259 1.021423 0.74769772E+01 0.73908334E+02 1.806238 1.695465 -1.537900 2.135263 0.992017 4.176097 12.678075 0.429790 1.441726 -0.671957 0.000000 0.031884 -0.000000 0.031884 0.000000 0.005019 0.000000 -0.003813 0.000609 -0.006042 0.001805 0.004237 1.874990 1.418694 0.000000 -0.023367 2.531444 0.000000 1.674831 0.000000 15 H 3.870917 5.154350 10.475250 0.106259 1.021423 0.74769781E+01 0.73908344E+02 1.806238 1.695465 -1.537899 2.135263 0.992017 4.176097 12.678074 0.429790 1.441726 -0.671957 0.031884 -0.000000 -0.000000 0.031884 -0.000000 -0.000000 -0.005019 0.003813 0.000609 -0.006042 0.001805 0.004237 1.874990 2.531444 0.000000 0.000000 1.418694 0.023367 1.674831 0.000000 16 H 6.437783 5.154350 3.491750 0.106259 1.021423 0.74769782E+01 0.73908344E+02 1.806238 1.695465 -1.537899 2.135263 0.992017 4.176097 12.678074 0.429790 1.441726 -0.671957 -0.031884 0.000000 0.000000 0.031884 0.000000 0.000000 0.005019 0.003813 0.000609 -0.006042 0.001805 0.004237 1.874990 2.531444 0.000000 0.000000 1.418694 -0.023367 1.674831 0.000000 17 C 5.917194 7.285158 9.374650 0.667349 22.164437 0.22611149E+03 0.45809293E+04 7.354693 5.394686 -0.119313 2.034965 0.999365 21.524160 60.255889 0.626375 0.482660 -1.010736 0.019068 -0.036771 0.049127 0.064259 0.037478 -0.035949 0.024502 0.153223 -0.256709 -0.105521 -0.026657 0.132178 8.789387 4.470840 -1.112219 1.427810 10.023041 -1.771801 11.874280 -0.000001 18 C 5.533710 8.044909 8.119017 -0.024712 38.226584 0.41861164E+03 0.96457942E+04 9.714343 6.713606 0.182495 2.071153 0.999284 26.551471 72.988682 0.658336 0.403768 -1.083906 -0.012195 0.022905 -0.039368 0.047151 -0.001115 -0.006009 0.011431 -0.003435 -0.024422 -0.015812 0.002147 0.013665 12.293192 5.415122 -0.635749 2.716847 16.092998 -2.976835 15.371457 -0.000000 19 C 5.549173 9.442769 8.130191 -0.102423 35.494234 0.42641275E+03 0.99880366E+04 9.471882 6.956848 -0.028668 1.967913 0.999513 29.077792 83.754764 0.614370 0.425624 -1.057181 -0.002885 -0.007638 -0.013833 0.016063 0.004880 -0.014137 0.023083 0.074594 -0.013386 -0.048853 0.005125 0.043728 11.444748 5.116001 -0.605636 1.735726 18.274382 -2.610155 10.943860 -0.000004 20 C 4.391506 3.023542 2.391150 0.667349 22.164440 0.22611152E+03 0.45809301E+04 7.354694 5.394686 -0.119314 2.034964 0.999365 21.524162 60.255896 0.626375 0.482660 -1.010736 -0.019068 0.036771 0.049127 0.064259 0.037478 0.035949 -0.024502 0.153223 -0.256709 -0.105521 -0.026657 0.132178 8.789388 4.470840 -1.112219 -1.427810 10.023042 1.771801 11.874281 -0.000001 21 C 4.774990 2.263791 1.135517 -0.024712 38.226582 0.41861161E+03 0.96457934E+04 9.714343 6.713606 0.182495 2.071153 0.999284 26.551470 72.988681 0.658336 0.403768 -1.083906 0.012195 -0.022905 -0.039368 0.047151 -0.001115 0.006009 -0.011431 -0.003436 -0.024422 -0.015812 0.002148 0.013664 12.293193 5.415122 -0.635749 -2.716847 16.092998 2.976835 15.371458 -0.000000 22 C 4.759527 0.865931 1.146691 -0.102424 35.494237 0.42641278E+03 0.99880376E+04 9.471884 6.956850 -0.028668 1.967913 0.999513 29.077791 83.754770 0.614370 0.425624 -1.057181 0.002885 0.007638 -0.013833 0.016063 0.004880 0.014137 -0.023083 0.074594 -0.013386 -0.048853 0.005125 0.043728 11.444751 5.116002 -0.605637 -1.735726 18.274387 2.610156 10.943863 -0.000003 23 C 3.023542 5.917194 12.866400 0.667349 22.164436 0.22611148E+03 0.45809291E+04 7.354692 5.394685 -0.119313 2.034965 0.999365 21.524159 60.255882 0.626375 0.482660 -1.010736 0.036771 0.019068 0.049127 0.064259 -0.037478 -0.024502 -0.035949 -0.153223 -0.256709 -0.105521 -0.026657 0.132178 8.789385 10.023039 1.112219 1.771800 4.470839 1.427810 11.874278 -0.000001 24 C 2.263791 5.533710 11.610767 -0.024712 38.226569 0.41861149E+03 0.96457898E+04 9.714340 6.713604 0.182496 2.071153 0.999284 26.551466 72.988658 0.658336 0.403768 -1.083906 -0.022905 -0.012195 -0.039368 0.047151 0.001115 -0.011431 -0.006009 0.003435 -0.024422 -0.015812 0.002148 0.013665 12.293187 16.092991 0.635749 2.976833 5.415120 2.716846 15.371451 -0.000000 25 C 0.865931 5.549173 11.621941 -0.102423 35.494214 0.42641249E+03 0.99880286E+04 9.471878 6.956846 -0.028667 1.967913 0.999513 29.077782 83.754718 0.614370 0.425624 -1.057181 0.007638 -0.002885 -0.013833 0.016063 -0.004880 -0.023083 -0.014137 -0.074594 -0.013386 -0.048853 0.005124 0.043729 11.444742 18.274373 0.605636 2.610153 5.115999 1.735725 10.943854 -0.000003 26 C 7.285158 4.391506 5.882900 0.667349 22.164436 0.22611148E+03 0.45809290E+04 7.354693 5.394686 -0.119313 2.034965 0.999365 21.524159 60.255884 0.626375 0.482660 -1.010736 -0.036771 -0.019068 0.049127 0.064259 -0.037478 0.024502 0.035949 -0.153223 -0.256710 -0.105521 -0.026657 0.132178 8.789386 10.023040 1.112219 -1.771800 4.470839 -1.427810 11.874279 -0.000001 27 C 8.044909 4.774990 4.627267 -0.024712 38.226581 0.41861161E+03 0.96457934E+04 9.714342 6.713606 0.182495 2.071153 0.999284 26.551470 72.988678 0.658336 0.403768 -1.083906 0.022905 0.012195 -0.039368 0.047151 0.001115 0.011431 0.006009 0.003436 -0.024422 -0.015812 0.002147 0.013665 12.293191 16.092997 0.635749 -2.976834 5.415121 -2.716846 15.371456 -0.000000 28 C 9.442769 4.759527 4.638441 -0.102423 35.494226 0.42641265E+03 0.99880337E+04 9.471881 6.956848 -0.028668 1.967913 0.999513 29.077787 83.754747 0.614370 0.425624 -1.057181 -0.007638 0.002885 -0.013833 0.016063 -0.004880 0.023083 0.014137 -0.074594 -0.013386 -0.048853 0.005124 0.043728 11.444746 18.274380 0.605636 -2.610154 5.116000 -1.735725 10.943859 -0.000003 29 C 4.391506 7.285158 4.592350 0.667349 22.164434 0.22611146E+03 0.45809286E+04 7.354693 5.394685 -0.119313 2.034965 0.999365 21.524158 60.255881 0.626375 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6.040898 6.094503 1.188592 -0.756704 50.501496 0.81543526E+03 0.21792091E+05 10.887865 8.945582 0.014649 1.990482 0.997266 31.944240 89.039045 0.622784 0.368009 -1.129982 0.099438 -0.020687 0.008123 0.101891 0.022948 -0.002633 0.021745 -0.101942 -0.284710 -0.097609 -0.007886 0.105495 12.464912 19.529661 -2.045971 0.715684 8.223662 -0.739391 9.641413 -0.000000 74 O 2.449347 4.311098 7.008641 -0.630233 35.155655 0.50085992E+03 0.11821761E+05 8.439303 6.867327 0.522032 2.208421 0.998524 27.862941 72.425959 0.734936 0.353094 -1.144429 -0.045942 0.011140 0.059836 0.076257 0.025477 0.047351 -0.027044 -0.094572 -0.015893 -0.085933 0.024493 0.061439 9.550673 8.192061 -0.172500 1.695716 5.179854 0.803929 15.280103 -0.000001 75 O 8.407776 4.302851 9.736396 -0.678893 40.104157 0.58099461E+03 0.14252160E+05 9.320429 7.456710 0.219669 2.091496 0.997209 29.319705 78.064215 0.695735 0.358884 -1.138136 0.073721 0.030133 0.039091 0.088718 0.032513 0.009484 -0.037914 -0.106443 0.160094 -0.091813 0.010825 0.080988 10.948222 14.923955 3.604616 4.309938 7.923554 2.714200 9.997156 -0.000001 76 O 4.267802 4.214197 8.172092 -0.756704 50.501495 0.81543527E+03 0.21792091E+05 10.887864 8.945582 0.014649 1.990482 0.997266 31.944241 89.039045 0.622784 0.368009 -1.129982 -0.099438 0.020687 0.008123 0.101891 0.022948 0.002633 -0.021745 -0.101942 -0.284710 -0.097609 -0.007886 0.105495 12.464911 19.529658 -2.045971 -0.715684 8.223662 0.739391 9.641412 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000052 The total net atomic charge of the unit cell is -0.000007 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= 111820 The rms potential error without charges in kcal/mol is= 1.15152 The rms potential error with partial charges in kcal/mol is= 0.54878 The RRMSE value at monopole order= 0.47657 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53399 The RRMSE value at monopole order with cloud penetration is= 0.46373 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45154 The RRMSE value at dipole order= 0.39213 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43403 The RRMSE value at dipole order with cloud penetration= 0.37692 ****************************************************** 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.