44 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.956500 0.000000 0.000000 }, { -0.100994 7.370908 0.000000 }, { -2.657919 -2.984043 12.556339 }] Er 4.963622 0.374812 4.030459 2.004492 Er -1.766137 4.013927 8.525126 2.002017 H 1.345155 -2.501268 11.836861 0.088490 H 1.951740 0.627064 0.537411 0.080508 H 1.791534 3.719196 5.453218 0.105718 H 2.356344 4.510207 3.390212 0.120986 H 1.378074 0.117623 7.113166 0.108607 H 0.687374 0.781839 9.206308 0.125503 H 2.181647 2.964265 11.731388 0.371661 H 1.003875 6.259789 1.307115 0.376684 H 3.062128 5.771404 6.438891 0.389479 H 4.236691 5.138698 3.062491 0.422898 H 0.036473 2.135926 6.178974 0.385099 H -1.193484 1.451299 9.453668 0.421441 C 4.415027 0.111469 1.289536 0.574132 C 0.999183 4.172795 12.511136 0.062530 C 2.130723 7.126398 0.135608 0.066828 C -1.172108 4.031049 11.293171 0.585964 C 3.808635 3.214676 5.420572 0.640356 C 2.654527 4.223999 5.438150 0.065133 C 2.708845 5.067080 4.142336 0.048619 C 1.995677 -1.038159 4.216419 0.621952 C -0.622715 -0.463765 7.103121 0.632125 C 0.495753 0.588729 7.128234 0.065820 C 0.373515 1.360823 8.454183 0.043610 C 1.183211 2.632815 8.430326 0.623807 O 4.002388 1.163322 1.903541 -0.649097 O 5.223164 6.803020 1.775466 -0.638690 O 1.394544 2.911619 12.049063 -0.523158 O 1.793004 6.115086 1.025853 -0.524927 O -0.727215 -2.407245 10.498355 -0.679854 O -1.935919 3.164752 11.005631 -0.612171 O 3.901765 2.427823 4.463779 -0.610015 O -1.315935 3.296590 6.372342 -0.651065 O 2.745592 5.009120 6.641048 -0.603513 O 4.078067 5.397520 3.856052 -0.577509 O 2.640437 0.072570 4.136058 -0.642012 O 0.666845 6.262124 4.324403 -0.624765 O 4.488562 -0.388592 6.172696 -0.639269 O -0.660393 -1.298459 8.041079 -0.620311 O 0.389306 1.394300 5.959238 -0.596260 O -0.997178 1.723146 8.672663 -0.575533 O 0.545982 3.719970 8.449161 -0.612627 O 2.434223 2.541224 8.393913 -0.653682 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 Er 4.963622 0.374812 4.030459 2.004492 96.085791 0.22369401E+04 0.70301506E+05 13.791737 12.774792 2.431186 2.522963 0.999766 69.349267 156.134088 0.712379 0.273580 -1.331774 -0.004882 0.021822 -0.012080 0.025416 0.067755 -0.065330 -0.067741 0.025924 -0.302353 -0.135983 -0.017829 0.153812 14.777397 14.935631 -1.102268 1.264034 12.963230 1.443532 16.433330 0.000038 2 Er -1.766137 4.013927 8.525126 2.002017 98.370539 0.22727327E+04 0.71676413E+05 14.006868 12.868196 2.422129 2.523044 0.999770 69.276216 156.000639 0.710821 0.273224 -1.332840 0.008262 0.025917 0.007618 0.028249 -0.056627 -0.083020 0.054487 0.033016 -0.259614 -0.129299 -0.015464 0.144763 15.096427 15.461372 1.186107 1.699165 13.214982 -0.443626 16.612928 0.000052 3 H 1.345155 -2.501268 11.836861 0.088490 1.366952 0.11621825E+02 0.12446792E+03 2.000188 1.963764 -0.994002 2.388438 0.996711 3.797153 10.875560 0.459608 1.244329 -0.718456 0.007735 0.030421 -0.038078 0.049348 0.003131 -0.006938 -0.003741 -0.011612 -0.002668 -0.010422 0.000233 0.010189 2.003154 1.801326 0.126820 -0.105979 1.932398 -0.423772 2.275740 0.000027 4 H 1.951740 0.627064 0.537411 0.080508 1.439236 0.12733178E+02 0.13955064E+03 2.070122 2.055063 -1.165463 2.306335 0.994692 3.932437 11.401862 0.449331 1.243784 -0.718375 -0.011143 0.041688 0.026847 0.050821 -0.006753 -0.006716 0.000885 -0.011963 -0.009360 -0.011638 0.000075 0.011563 2.054130 1.907798 -0.186194 -0.082247 2.223150 0.334300 2.031443 0.000024 5 H 1.791534 3.719196 5.453218 0.105718 1.004614 0.76499667E+01 0.74676212E+02 1.696377 1.644047 -0.892678 2.452866 0.996483 3.600230 10.232791 0.473569 1.324953 -0.698941 -0.047644 -0.021967 0.004111 0.052625 0.006970 -0.001021 0.008281 0.009286 0.010770 -0.013754 0.004130 0.009624 1.728289 2.058231 0.413080 -0.095611 1.733215 -0.103237 1.393422 0.000047 6 H 2.356344 4.510207 3.390212 0.120986 1.147878 0.93431938E+01 0.94996534E+02 1.807412 1.784224 -0.908271 2.457061 0.997158 3.465973 9.754500 0.471476 1.277716 -0.711871 -0.017584 -0.033132 -0.044659 0.058321 0.007982 0.000737 0.013089 0.016953 0.002878 -0.019421 0.004687 0.014734 1.805511 1.632675 0.112212 0.214188 1.802458 0.217499 1.981400 0.000044 7 H 1.378074 0.117623 7.113166 0.108607 1.003279 0.76577078E+01 0.74775486E+02 1.697413 1.647443 -0.910661 2.449520 0.996156 3.574500 10.163404 0.471946 1.329087 -0.698352 0.048269 -0.020215 -0.005614 0.052632 -0.008554 -0.002147 -0.008364 0.008532 0.005777 -0.014683 0.004692 0.009991 1.727071 2.082326 -0.385148 -0.092600 1.700354 0.093781 1.398533 0.000047 8 H 0.687374 0.781839 9.206308 0.125503 1.090688 0.86556708E+01 0.86083508E+02 1.729754 1.704435 -0.736476 2.541601 0.999142 3.320025 9.151580 0.489323 1.258610 -0.716690 0.016077 -0.032512 0.044011 0.057030 -0.008312 0.000627 -0.010194 0.015340 0.018105 -0.017901 0.004567 0.013333 1.728098 1.539555 -0.108093 0.172783 1.774875 -0.273210 1.869865 0.000047 9 H 2.181647 2.964265 11.731388 0.371661 0.486650 0.29486908E+01 0.23209754E+02 1.132994 1.089972 -1.327812 2.375947 0.998459 2.550808 7.020225 0.515030 1.510889 -0.660931 0.022258 -0.005290 -0.007704 0.024140 -0.003887 -0.006772 0.010173 -0.014673 -0.029792 -0.015836 -0.002287 0.018124 1.147852 1.430570 -0.050651 -0.214464 0.940158 0.052018 1.072829 0.000015 10 H 1.003875 6.259789 1.307115 0.376684 0.479686 0.28946278E+01 0.22812893E+02 1.148460 1.100279 -1.331726 2.376248 0.998340 2.596561 7.289408 0.495535 1.568354 -0.650950 -0.020560 -0.000958 0.009922 0.022849 0.002650 -0.007798 -0.014273 -0.005114 0.003971 -0.014173 -0.004260 0.018433 1.168757 1.462687 -0.021206 -0.218376 0.931722 -0.031529 1.111863 0.000014 11 H 3.062128 5.771404 6.438891 0.389479 0.414107 0.25185425E+01 0.19422336E+02 1.097788 1.072578 -1.305800 2.399625 0.998523 2.629821 7.621505 0.463675 1.712932 -0.628490 0.000445 0.019625 -0.005050 0.020269 -0.002362 -0.002666 0.008248 -0.013654 0.023799 -0.011303 -0.003220 0.014523 1.115076 1.062673 0.162601 0.006913 1.322575 0.001353 0.959980 0.000017 12 H 4.236691 5.138698 3.062491 0.422898 0.406373 0.24950512E+01 0.18923091E+02 1.045141 1.040551 -1.211291 2.503427 0.999935 2.152563 5.903728 0.496266 1.627342 -0.645782 0.008053 -0.018306 -0.030172 0.036198 0.000144 -0.003347 0.014453 0.013203 0.017961 -0.018378 0.003087 0.015292 1.045687 1.014994 0.007028 -0.125647 0.940379 0.005065 1.181688 0.000017 13 H 0.036473 2.135926 6.178974 0.385099 0.422616 0.25804556E+01 0.20047774E+02 1.116841 1.088402 -1.359541 2.370452 0.997630 2.699241 7.886099 0.457955 1.721524 -0.626865 -0.001921 0.019011 0.006708 0.020250 0.002212 -0.002806 -0.007977 -0.013984 0.023891 -0.011479 -0.002864 0.014343 1.136678 1.094846 -0.179799 0.004399 1.342601 -0.002297 0.972586 0.000016 14 H -1.193484 1.451299 9.453668 0.421441 0.414098 0.25402375E+01 0.19273172E+02 1.043201 1.037707 -1.197323 2.509956 0.999949 2.115157 5.724979 0.507833 1.589668 -0.652246 -0.010071 -0.019896 0.030840 0.038058 0.000627 -0.004588 -0.015412 0.015159 0.023328 -0.020135 0.002472 0.017663 1.043426 1.025131 -0.003285 -0.128433 0.949308 -0.018266 1.155840 0.000023 15 C 4.415027 0.111469 1.289536 0.574132 21.924904 0.26582297E+03 0.55955568E+04 7.256416 5.813577 -0.097958 2.015259 0.999536 22.944992 65.009331 0.610281 0.476788 -1.016048 0.028444 0.006783 0.033329 0.044339 0.049703 -0.082073 -0.051557 0.013982 -0.201303 -0.115409 -0.015103 0.130512 8.054283 7.636261 -1.327629 2.741898 6.120423 1.450054 10.406166 0.000017 16 C 0.999183 4.172795 12.511136 0.062530 25.080697 0.37208091E+03 0.84062183E+04 7.509300 6.429770 -0.175984 1.982101 0.997917 25.906840 72.797593 0.650666 0.416663 -1.064996 -0.020425 -0.111679 -0.040492 0.120536 -0.015419 -0.027335 -0.000355 -0.070360 -0.152609 -0.064935 0.000828 0.064107 8.181852 8.988877 -0.075662 1.094549 5.713297 0.875783 9.843382 -0.000022 17 C 2.130723 7.126398 0.135608 0.066828 25.621562 0.37217368E+03 0.84187685E+04 7.633382 6.436902 -0.246834 1.958057 0.997623 26.041932 73.505511 0.648580 0.417484 -1.063217 0.025937 -0.102359 0.082520 0.134014 0.000992 -0.031745 -0.030855 -0.056773 -0.128572 -0.067386 0.006519 0.060868 8.451477 8.938847 0.336228 0.748203 5.483147 -0.435167 10.932437 -0.000001 18 C -1.172108 4.031049 11.293171 0.585964 21.083034 0.25140590E+03 0.52270222E+04 7.098290 5.675536 -0.092522 2.022210 0.999612 22.712476 64.282857 0.613137 0.480474 -1.012502 -0.013332 -0.004353 -0.040031 0.042417 -0.068494 -0.078472 0.017526 0.028038 -0.241631 -0.117906 -0.017152 0.135058 7.913983 6.825970 1.920316 2.094116 5.965258 -0.446661 10.950720 0.000006 19 C 3.808635 3.214676 5.420572 0.640356 20.280040 0.24149877E+03 0.49833069E+04 6.975891 5.618979 -0.109426 2.034734 0.999443 22.054254 62.696311 0.605442 0.490265 -1.004885 0.061578 -0.042902 -0.002328 0.075086 0.078813 -0.032237 -0.060040 -0.009574 -0.044166 -0.079642 -0.039449 0.119091 7.716591 7.063699 -2.336724 1.382455 8.769417 1.593922 7.316655 0.000070 20 C 2.654527 4.223999 5.438150 0.065133 25.007444 0.39075437E+03 0.89433879E+04 7.576407 6.657635 -0.181387 1.985294 0.997277 26.011738 73.744436 0.629130 0.425371 -1.058727 -0.017323 0.111104 0.081315 0.138767 0.040981 -0.010314 0.043061 -0.020591 0.165065 -0.079261 0.003508 0.075753 8.245137 7.635099 -1.116243 0.043765 9.676704 -1.013068 7.423607 -0.000001 21 C 2.708845 5.067080 4.142336 0.048619 25.044231 0.37696693E+03 0.85217327E+04 7.407413 6.400716 -0.135860 1.992700 0.997989 25.797864 71.885949 0.664808 0.407554 -1.073750 0.136790 -0.012137 0.013414 0.137981 0.055055 -0.009204 0.012500 0.136522 -0.018381 -0.087352 -0.003621 0.090973 8.120480 8.225628 -1.357253 -0.057893 8.979974 -1.539175 7.155838 -0.000000 22 C 1.995677 -1.038159 4.216419 0.621952 21.675176 0.24895169E+03 0.51815730E+04 7.284623 5.706935 -0.229566 1.987363 0.999199 22.529041 64.537761 0.599843 0.490594 -1.003691 -0.046720 0.055982 0.004435 0.073050 0.013964 0.012538 0.006479 -0.022084 0.307524 -0.069481 -0.034370 0.103851 8.257347 11.964244 -0.849568 -0.325972 8.384493 -0.306623 4.423304 0.000051 23 C -0.622715 -0.463765 7.103121 0.632125 20.817169 0.24605406E+03 0.50995309E+04 7.081642 5.658588 -0.115874 2.027823 0.999295 22.239986 63.299706 0.605605 0.487997 -1.006357 -0.059798 -0.049867 0.001703 0.077881 -0.073921 -0.038529 0.060969 0.001478 -0.028095 -0.076656 -0.041204 0.117860 7.882438 7.010120 2.254061 1.521684 9.192333 -1.611257 7.444861 0.000064 24 C 0.495753 0.588729 7.128234 0.065820 24.802914 0.38743666E+03 0.88563642E+04 7.545585 6.636752 -0.215136 1.972846 0.997420 26.067299 74.068409 0.628506 0.426326 -1.057203 0.015945 0.117003 -0.077351 0.141163 -0.044195 -0.013635 -0.041999 -0.020202 0.146014 -0.080661 0.010296 0.070366 8.203970 7.484011 1.033568 -0.045700 9.737263 0.897630 7.390637 -0.000004 25 C 0.373515 1.360823 8.454183 0.043610 24.672930 0.37179616E+03 0.83644167E+04 7.312980 6.345747 0.011865 2.043286 0.998652 25.557204 70.727013 0.670322 0.406155 -1.076145 -0.134684 -0.012440 -0.017604 0.136399 -0.053993 -0.005979 -0.015312 0.136394 -0.003642 -0.089435 0.001840 0.087594 7.975602 8.027504 1.131429 -0.116472 8.971756 1.394791 6.927547 -0.000004 26 C 1.183211 2.632815 8.430326 0.623807 21.521219 0.24455834E+03 0.50621679E+04 7.236154 5.647320 -0.194518 2.003567 0.999301 22.253170 63.352900 0.605088 0.489028 -1.005556 0.051938 0.053841 -0.002027 0.074837 -0.011482 0.000388 -0.004949 -0.016950 0.337020 -0.070461 -0.042036 0.112496 8.196136 11.817643 0.656747 0.000800 8.489191 0.439378 4.281575 0.000054 27 O 4.002388 1.163322 1.903541 -0.649097 32.931067 0.55116510E+03 0.13302650E+05 7.969674 7.157286 0.444524 2.153989 0.998375 29.095316 76.075792 0.728121 0.348535 -1.150008 -0.055689 0.027562 -0.059014 0.085694 -0.003613 -0.099731 0.032269 -0.084608 -0.061582 -0.128328 0.036680 0.091648 8.338527 5.895006 -1.232983 -0.461096 9.297389 3.158057 9.823187 0.000048 28 O 5.223164 6.803020 1.775466 -0.638690 37.396631 0.61478821E+03 0.15269015E+05 8.847558 7.698469 0.347071 2.145969 0.996381 28.751016 76.585548 0.682191 0.361505 -1.138061 -0.004962 -0.021670 -0.079514 0.082564 -0.011116 -0.011512 -0.091957 0.050467 -0.145291 -0.121171 0.050778 0.070393 9.446478 12.186254 -2.729269 1.755374 6.419050 -1.149754 9.734130 -0.000012 29 O 1.394544 2.911619 12.049063 -0.523158 23.915379 0.40154758E+03 0.90326302E+04 6.591653 6.191248 0.299107 2.171850 0.998127 26.096078 67.786671 0.760638 0.357973 -1.132381 -0.040824 0.129054 0.069613 0.152209 -0.085124 -0.089086 0.094677 -0.013533 -0.268202 -0.149791 -0.040683 0.190474 6.684624 7.428654 -1.167870 -1.489626 6.134833 1.704026 6.490384 -0.000007 30 O 1.793004 6.115086 1.025853 -0.524927 25.936900 0.42162249E+03 0.96186560E+04 7.058577 6.404375 0.033459 2.090800 0.995445 26.308125 69.244212 0.735960 0.364805 -1.124924 0.040849 0.105598 -0.107275 0.155972 0.043577 -0.102579 -0.118228 0.062089 0.039428 -0.140987 -0.041688 0.182675 7.406569 7.734237 0.625498 -1.885307 5.524257 -2.158105 8.961212 -0.000005 31 O -0.727215 -2.407245 10.498355 -0.679854 36.088566 0.58196616E+03 0.14242497E+05 8.515087 7.369023 0.366224 2.123494 0.998526 29.512065 77.778030 0.715261 0.349908 -1.148540 0.065175 0.028571 0.054635 0.089717 -0.014559 -0.080542 -0.050502 -0.050248 -0.010591 -0.109513 0.024838 0.084675 9.234520 5.987723 0.962181 -0.425069 8.531980 -3.638321 13.183858 0.000016 32 O -1.935919 3.164752 11.005631 -0.612171 31.819338 0.51940693E+03 0.12391853E+05 7.906545 7.061633 0.486746 2.198798 0.996148 28.032590 73.654034 0.713089 0.360026 -1.137007 0.017366 -0.016520 0.076417 0.080088 0.000105 -0.036298 0.063388 0.015211 -0.277609 -0.124555 0.048851 0.075703 8.233792 9.409894 2.732370 0.851732 7.013262 1.471272 8.278219 -0.000007 33 O 3.901765 2.427823 4.463779 -0.610015 40.012240 0.59545032E+03 0.14682043E+05 9.292152 7.603813 0.204383 2.108462 0.995766 28.344954 75.415424 0.682208 0.364123 -1.135159 -0.052820 0.043240 -0.001783 0.068285 0.075076 -0.018697 0.006641 -0.055773 0.107207 -0.100646 0.037348 0.063298 10.373000 6.173281 -1.302628 -0.337442 14.943501 5.302320 10.002217 0.000026 34 O -1.315935 3.296590 6.372342 -0.651065 39.851791 0.69403109E+03 0.17778134E+05 9.293214 8.247918 -0.020098 2.032079 0.994718 29.134951 78.970121 0.650516 0.367571 -1.132662 0.029915 -0.023412 -0.074234 0.083389 0.047814 0.023190 -0.053968 0.035439 -0.018186 -0.088573 0.030349 0.058223 9.842472 10.621816 -1.627806 3.885106 8.016213 0.131182 10.889387 0.000008 35 O 2.745592 5.009120 6.641048 -0.603513 30.295364 0.58628026E+03 0.14542912E+05 7.932797 7.674664 -0.246895 1.960595 0.997393 28.764258 79.278247 0.655413 0.376743 -1.114467 -0.048424 -0.071310 -0.135789 0.160837 0.047989 -0.002163 0.103250 -0.157737 0.085671 -0.116108 -0.040380 0.156488 8.101804 6.633809 0.627960 0.028529 9.687394 0.874101 7.984210 0.000028 36 O 4.078067 5.397520 3.856052 -0.577509 31.444122 0.56304073E+03 0.13822150E+05 8.196837 7.573577 -0.384522 1.938033 0.995454 27.932200 76.517763 0.653096 0.382027 -1.110898 -0.112164 -0.067720 0.055890 0.142445 0.024047 -0.079648 0.041772 0.200444 0.044431 -0.131620 -0.010891 0.142511 8.666799 11.141738 1.644261 -1.910263 7.233697 -0.826385 7.624962 0.000016 37 O 2.640437 0.072570 4.136058 -0.642012 40.369891 0.69942889E+03 0.17981118E+05 9.397022 8.305349 0.046624 2.034512 0.995867 29.875703 81.567459 0.644213 0.369831 -1.129042 -0.062639 0.022703 0.002680 0.066680 0.071057 0.005647 -0.013466 -0.103428 0.197074 -0.121394 0.049706 0.071688 10.053398 11.594096 3.838018 -0.375529 11.918437 -0.099099 6.647662 -0.000005 38 O 0.666845 6.262124 4.324403 -0.624765 43.639870 0.62337385E+03 0.15544943E+05 9.869376 7.789209 0.191243 2.106213 0.994600 28.479561 76.158557 0.672971 0.364980 -1.134691 0.051183 -0.042000 0.013603 0.067592 0.030176 0.002304 0.014070 0.080322 0.189138 -0.082852 0.017771 0.065081 11.444394 21.010951 -1.334195 -0.586156 6.753611 -0.077410 6.568620 0.000011 39 O 4.488562 -0.388592 6.172696 -0.639269 39.704513 0.68777945E+03 0.17594581E+05 9.301817 8.239912 -0.072121 2.017314 0.994344 29.076285 78.998968 0.646769 0.370192 -1.129598 -0.029559 -0.031326 0.069254 0.081555 -0.047823 0.018471 0.055424 0.041828 -0.013397 -0.088606 0.028049 0.060556 9.866639 10.732071 1.527658 3.934197 7.983294 -0.106964 10.884553 0.000013 40 O -0.660393 -1.298459 8.041079 -0.620311 42.517566 0.62190017E+03 0.15494006E+05 9.680132 7.769461 0.190301 2.100588 0.995512 28.615070 76.405116 0.675415 0.363992 -1.135827 0.051615 0.039433 0.002795 0.065014 -0.076884 -0.019439 -0.012695 -0.047595 0.127923 -0.105432 0.046139 0.059293 10.962665 6.279003 1.072172 -0.131514 15.824056 -5.917494 10.784935 0.000018 41 O 0.389306 1.394300 5.959238 -0.596260 30.426542 0.58318443E+03 0.14456207E+05 7.970484 7.659497 -0.268231 1.953939 0.997306 28.737797 79.343411 0.654986 0.377247 -1.113384 0.047950 -0.070625 0.133969 0.158854 -0.054071 -0.000397 -0.100168 -0.150718 0.072774 -0.115226 -0.037886 0.153112 8.183923 6.649781 -0.677968 0.003923 10.040480 -0.956363 7.861507 0.000028 42 O -0.997178 1.723146 8.672663 -0.575533 31.259079 0.55223259E+03 0.13482053E+05 8.142181 7.478129 -0.350980 1.948660 0.996504 27.777047 75.713114 0.660658 0.379748 -1.113323 0.116690 -0.070881 -0.054358 0.146954 -0.027302 -0.070317 -0.045000 0.199779 0.032755 -0.132207 -0.002257 0.134464 8.630974 11.348785 -1.782486 -1.746126 7.394115 0.659921 7.150021 0.000019 43 O 0.545982 3.719970 8.449161 -0.612627 38.996879 0.65647910E+03 0.16618392E+05 9.197555 8.060140 0.049368 2.048146 0.995616 29.127313 79.016964 0.651992 0.371104 -1.127617 0.062359 0.021784 -0.003941 0.066172 -0.069060 0.002353 0.007770 -0.094880 0.223464 -0.121194 0.045399 0.075795 9.871665 11.356506 -3.831941 -0.393071 11.729757 0.298773 6.528731 -0.000005 44 O 2.434223 2.541224 8.393913 -0.653682 44.651154 0.63645415E+03 0.15934845E+05 9.974751 7.824599 0.259399 2.116419 0.995810 28.916914 77.183954 0.678168 0.360735 -1.139363 -0.055322 -0.046815 -0.016105 0.074240 -0.033531 -0.000952 -0.012374 0.098135 0.145624 -0.084800 0.034662 0.050139 11.576125 21.494500 1.246179 0.029440 6.873279 0.184017 6.360595 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000849 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= 3092 The rms potential error without charges in kcal/mol is= 9.53042 The rms potential error with partial charges in kcal/mol is= 0.79989 The RRMSE value at monopole order= 0.08393 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81039 The RRMSE value at monopole order with cloud penetration is= 0.08503 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68495 The RRMSE value at dipole order= 0.07187 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69665 The RRMSE value at dipole order with cloud penetration= 0.07310 ****************************************************** 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.