102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.821000 0.000000 0.000000 }, { 0.000000 15.076000 0.000000 }, { 0.000000 -5.989389 15.433575 }] Mg 0.794715 4.527697 1.740599 1.443803 Mg 5.705215 0.015609 5.976189 1.443804 Mg 9.026285 4.558914 13.692976 1.443803 Mg 4.115785 9.071002 9.457386 1.443804 Mg 0.000000 7.538000 0.000000 1.428364 Mg 4.910500 -2.994694 7.716787 1.428364 H 7.217453 -0.171372 13.121625 0.114655 H 6.100805 -1.110345 11.291203 0.119252 H 6.756848 -4.783961 12.805237 0.106995 H 7.939296 -3.833051 14.589358 0.108732 H 4.957641 6.833537 2.227065 0.118964 H 3.010136 1.146768 14.103201 0.121040 H 2.306953 -1.274711 10.028737 0.114655 H 1.190305 -0.335739 11.859159 0.119252 H 1.846348 3.337878 10.345125 0.106995 H 3.028796 2.386967 8.561004 0.108733 H 0.047141 12.785769 5.489723 0.118964 H 7.920636 -2.592851 9.047162 0.121040 H 2.603547 9.257983 2.311950 0.114655 H 3.720195 10.196956 4.142372 0.119252 H 3.064152 13.870572 2.628338 0.106995 H 1.881704 12.919662 0.844217 0.108733 H 4.863359 2.253074 13.206510 0.118964 H 6.810864 7.939843 1.330374 0.121040 H 7.514047 10.361322 5.404838 0.114655 H 8.630695 9.422350 3.574416 0.119253 H 7.974652 5.748733 5.088450 0.106995 H 6.792204 6.699644 6.872571 0.108733 H 9.773859 -3.699158 9.943852 0.118964 H 1.900363 11.679462 6.386413 0.121040 C 8.505968 -1.262045 15.135707 0.665936 C 7.692789 -1.914794 14.016773 -0.023274 C 7.137903 -1.115913 13.053718 -0.102430 C 6.454361 -1.675708 11.967194 -0.105075 C 6.292315 -3.042149 11.871506 -0.023975 C 6.851130 -3.838862 12.856168 -0.119056 C 7.555295 -3.272479 13.925715 -0.115448 C 5.568507 -3.634530 10.663057 0.657067 C 2.592744 6.180870 1.138998 0.616999 C 3.790906 6.901782 0.563325 -0.016404 C 4.935052 7.126627 1.324201 -0.097023 C 3.773228 1.314039 14.643376 -0.085794 C 3.595468 -0.184038 8.014655 0.665936 C 2.782289 0.468711 9.133590 -0.023274 C 2.227403 -0.330170 10.096645 -0.102430 C 1.543861 0.229624 11.183168 -0.105075 C 1.381815 1.596066 11.278857 -0.023975 C 1.940630 2.392779 10.294195 -0.119056 C 2.644795 1.826396 9.224648 -0.115448 C 0.658007 2.188447 12.487306 0.657067 C 7.503244 -1.637564 6.577790 0.616999 C 8.701406 -2.358477 7.153462 -0.016404 C 0.024552 12.492678 6.392587 -0.097023 C 8.683728 -2.760123 8.506987 -0.085794 C 1.315032 10.348656 0.297868 0.665936 C 2.128211 11.001405 1.416802 -0.023274 C 2.683097 10.202524 2.379857 -0.102430 C 3.366639 10.762319 3.466381 -0.105075 C 3.528685 12.128760 3.562069 -0.023975 C 2.969870 12.925473 2.577407 -0.119056 C 2.265705 12.359090 1.507860 -0.115448 C 4.252493 12.721141 4.770518 0.657067 C 7.228256 2.905741 14.294577 0.616999 C 6.030094 2.184829 14.870250 -0.016404 C 4.885947 1.959984 14.109374 -0.097024 C 6.047772 7.772572 0.790199 -0.085795 C 6.225532 9.270649 7.418920 0.665936 C 7.038711 8.617900 6.299985 -0.023274 C 7.593597 9.416781 5.336930 -0.102430 C 8.277139 8.856987 4.250407 -0.105075 C 8.439185 7.490545 4.154718 -0.023975 C 7.880370 6.693832 5.139380 -0.119056 C 7.176205 7.260215 6.208927 -0.115448 C 9.162993 6.898164 2.946269 0.657067 C 2.317756 10.724175 8.855785 0.616999 C 1.119594 11.445088 8.280113 -0.016404 C -0.024553 -3.406067 9.040988 -0.097024 C 1.137272 11.846734 6.926588 -0.085795 O 9.102103 3.945784 0.511777 -0.734967 O 8.544270 -0.026997 15.155462 -0.631675 O 5.388783 -2.847270 9.695372 -0.652852 O 5.231647 10.232165 10.720316 -0.713219 O 2.705685 5.527755 2.219811 -0.646611 O 1.511452 6.141994 0.488627 -0.719822 O 4.191603 0.597521 7.205010 -0.734967 O 3.633770 -1.419086 7.994901 -0.631675 O 0.478283 1.401187 13.454991 -0.652852 O 0.321147 3.397752 12.430047 -0.713218 O 7.616185 -0.984449 5.496976 -0.646611 O 6.421952 -1.598689 7.228161 -0.719822 O 0.718897 5.140827 14.921798 -0.734967 O 1.276730 9.113608 0.278113 -0.631675 O 4.432217 11.933881 5.738203 -0.652852 O 4.589353 -1.145554 4.713259 -0.713219 O 7.115315 3.558856 13.213764 -0.646611 O 8.309548 2.944617 14.944948 -0.719822 O 5.629397 8.489090 8.228565 -0.734967 O 6.187230 10.505697 7.438674 -0.631675 O 9.342717 7.685424 1.978584 -0.652852 O 9.499853 5.688859 3.003528 -0.713218 O 2.204815 10.071060 9.936599 -0.646611 O 3.399048 10.685300 8.205414 -0.719822 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 Mg 0.794715 4.527697 1.740599 1.443803 27.741627 0.48334687E+03 0.11683128E+05 10.471229 9.634601 -1.053907 1.808525 0.999404 18.030077 52.772976 0.351857 0.720178 -0.926836 0.038668 -0.166271 0.052414 0.178574 -0.054685 -0.055567 -0.084215 -0.217585 -0.027692 -0.158064 -0.000540 0.158604 11.336264 13.226869 1.595581 0.302943 11.021721 0.865499 9.760203 0.000005 2 Mg 5.705215 0.015609 5.976189 1.443804 27.741597 0.48334617E+03 0.11683107E+05 10.471221 9.634593 -1.053907 1.808526 0.999404 18.030067 52.772934 0.351857 0.720178 -0.926836 0.038668 0.166271 -0.052414 0.178574 0.054684 0.055567 -0.084215 -0.217585 -0.027692 -0.158064 -0.000540 0.158604 11.336256 13.226860 -1.595581 -0.302951 11.021711 0.865499 9.760196 0.000005 3 Mg 9.026285 4.558914 13.692976 1.443803 27.741629 0.48334693E+03 0.11683130E+05 10.471230 9.634602 -1.053907 1.808525 0.999404 18.030077 52.772978 0.351857 0.720178 -0.926836 -0.038668 0.166271 -0.052414 0.178574 -0.054685 -0.055567 -0.084215 -0.217585 -0.027692 -0.158064 -0.000540 0.158604 11.336265 13.226870 1.595581 0.302943 11.021722 0.865499 9.760203 0.000005 4 Mg 4.115785 9.071002 9.457386 1.443804 27.741577 0.48334571E+03 0.11683092E+05 10.471215 9.634588 -1.053907 1.808526 0.999404 18.030061 52.772907 0.351857 0.720178 -0.926836 -0.038668 -0.166271 0.052414 0.178574 0.054684 0.055567 -0.084215 -0.217585 -0.027691 -0.158064 -0.000540 0.158604 11.336249 13.226852 -1.595580 -0.302951 11.021704 0.865498 9.760191 0.000004 5 Mg 0.000000 7.538000 0.000000 1.428364 23.392628 0.31180556E+03 0.69146210E+04 9.737635 7.983765 -1.139908 1.754815 0.999431 19.371431 58.629234 0.360295 0.766590 -0.891341 -0.000000 0.000000 0.000000 0.000000 -0.024348 0.006103 0.042213 0.036854 -0.078070 -0.063436 0.016182 0.047254 11.786416 12.645231 1.628024 -0.054458 10.085213 0.797475 12.628802 -0.000009 6 Mg 4.910500 -2.994694 7.716787 1.428364 23.392624 0.31180554E+03 0.69146206E+04 9.737635 7.983765 -1.139908 1.754815 0.999431 19.371430 58.629233 0.360295 0.766590 -0.891341 0.000000 0.000000 0.000000 0.000000 0.024348 -0.006103 0.042213 0.036854 -0.078070 -0.063436 0.016182 0.047254 11.786415 12.645236 -1.628017 0.054457 10.085209 0.797477 12.628799 -0.000009 7 H 7.217453 -0.171372 13.121625 0.114655 1.122510 0.83383131E+01 0.82891426E+02 1.794898 1.695912 -1.070184 2.366938 0.996881 3.613675 10.252836 0.476338 1.293480 -0.705499 0.004443 0.039852 0.000175 0.040099 0.001840 0.006652 -0.008485 -0.028128 -0.009071 -0.016984 -0.001896 0.018881 1.835487 1.535504 0.112998 0.083143 2.392076 0.308808 1.578882 -0.000001 8 H 6.100805 -1.110345 11.291203 0.119252 1.132617 0.85151890E+01 0.84036532E+02 1.731312 1.659066 -0.977238 2.413612 0.998614 3.353210 9.099518 0.511998 1.212172 -0.726076 -0.013949 0.025688 -0.029319 0.041401 -0.000902 0.008408 -0.009311 -0.022920 -0.002863 -0.016348 -0.001301 0.017649 1.742335 1.603174 -0.174517 0.332949 1.643276 -0.179517 1.980557 -0.000004 9 H 6.756848 -4.783961 12.805237 0.106995 1.356605 0.10217384E+02 0.10468154E+03 1.891807 1.769568 -1.101402 2.344585 0.996921 3.483634 9.379691 0.520175 1.149280 -0.741816 -0.003450 -0.038675 -0.001119 0.038845 -0.002796 0.009363 -0.006482 -0.027830 0.000275 -0.018646 0.000933 0.017713 1.941819 1.540310 0.157643 0.107556 2.619454 0.071599 1.665692 0.000003 10 H 7.939296 -3.833051 14.589358 0.108732 1.375358 0.10345020E+02 0.10639562E+03 1.917220 1.787149 -1.079077 2.357128 0.997110 3.486083 9.426504 0.514390 1.157768 -0.739918 0.014668 -0.024331 0.027498 0.039538 -0.001577 0.008398 -0.005858 -0.031276 -0.005291 -0.018917 0.000195 0.018722 1.968615 1.693200 -0.183886 0.385485 2.036146 -0.410718 2.176498 0.000003 11 H 4.957641 6.833537 2.227065 0.118964 1.155273 0.88193807E+01 0.88052726E+02 1.775054 1.705326 -0.956175 2.425577 0.998266 3.409308 9.391267 0.496128 1.236539 -0.720445 0.002352 -0.013007 0.038819 0.041008 0.003772 0.003518 -0.004392 0.015731 0.029149 -0.014648 0.003122 0.011525 1.776339 1.621305 0.044534 0.041027 1.470434 -0.193770 2.237279 -0.000002 12 H 3.010136 1.146768 14.103201 0.121040 1.090328 0.78493438E+01 0.77518000E+02 1.812090 1.683022 -1.291410 2.271057 0.993544 3.746771 10.894409 0.458310 1.353248 -0.691661 -0.032838 -0.005893 -0.023079 0.040567 0.008119 0.005689 -0.004102 0.002875 0.015527 -0.013349 0.004774 0.008575 1.896586 2.417935 0.175927 0.481149 1.411616 0.123291 1.860206 -0.000002 13 H 2.306953 -1.274711 10.028737 0.114655 1.122510 0.83383135E+01 0.82891432E+02 1.794899 1.695912 -1.070184 2.366938 0.996881 3.613675 10.252837 0.476338 1.293480 -0.705499 0.004443 -0.039852 -0.000175 0.040099 -0.001840 -0.006652 -0.008485 -0.028128 -0.009071 -0.016984 -0.001896 0.018881 1.835488 1.535504 -0.112998 -0.083143 2.392077 0.308809 1.578883 -0.000001 14 H 1.190305 -0.335739 11.859159 0.119252 1.132617 0.85151890E+01 0.84036533E+02 1.731312 1.659066 -0.977238 2.413611 0.998614 3.353210 9.099518 0.511998 1.212172 -0.726076 -0.013949 -0.025688 0.029319 0.041401 0.000902 -0.008408 -0.009311 -0.022920 -0.002863 -0.016348 -0.001301 0.017649 1.742335 1.603174 0.174517 -0.332950 1.643275 -0.179517 1.980557 -0.000004 15 H 1.846348 3.337878 10.345125 0.106995 1.356604 0.10217378E+02 0.10468147E+03 1.891806 1.769567 -1.101402 2.344585 0.996921 3.483633 9.379687 0.520176 1.149280 -0.741816 -0.003450 0.038675 0.001119 0.038845 0.002796 -0.009363 -0.006482 -0.027830 0.000275 -0.018646 0.000933 0.017713 1.941818 1.540310 -0.157643 -0.107555 2.619454 0.071598 1.665691 0.000003 16 H 3.028796 2.386967 8.561004 0.108733 1.375356 0.10345004E+02 0.10639539E+03 1.917218 1.787146 -1.079077 2.357128 0.997110 3.486081 9.426493 0.514391 1.157766 -0.739918 0.014668 0.024331 -0.027498 0.039538 0.001577 -0.008398 -0.005858 -0.031276 -0.005291 -0.018917 0.000195 0.018722 1.968612 1.693198 0.183885 -0.385484 2.036142 -0.410717 2.176496 0.000003 17 H 0.047141 12.785769 5.489723 0.118964 1.155273 0.88193821E+01 0.88052742E+02 1.775054 1.705326 -0.956175 2.425577 0.998266 3.409308 9.391267 0.496128 1.236539 -0.720445 0.002352 0.013007 -0.038819 0.041008 -0.003772 -0.003518 -0.004392 0.015731 0.029149 -0.014648 0.003122 0.011525 1.776339 1.621305 -0.044534 -0.041027 1.470434 -0.193771 2.237278 -0.000002 18 H 7.920636 -2.592851 9.047162 0.121040 1.090329 0.78493457E+01 0.77518020E+02 1.812090 1.683022 -1.291410 2.271057 0.993544 3.746771 10.894408 0.458310 1.353248 -0.691661 -0.032838 0.005893 0.023079 0.040567 -0.008119 -0.005689 -0.004102 0.002875 0.015527 -0.013349 0.004774 0.008575 1.896586 2.417936 -0.175928 -0.481149 1.411616 0.123292 1.860206 -0.000002 19 H 2.603547 9.257983 2.311950 0.114655 1.122510 0.83383136E+01 0.82891429E+02 1.794898 1.695912 -1.070184 2.366938 0.996881 3.613675 10.252835 0.476338 1.293480 -0.705499 -0.004443 -0.039852 -0.000175 0.040099 0.001840 0.006652 -0.008485 -0.028128 -0.009071 -0.016984 -0.001896 0.018881 1.835487 1.535504 0.112998 0.083143 2.392076 0.308808 1.578882 -0.000001 20 H 3.720195 10.196956 4.142372 0.119252 1.132617 0.85151851E+01 0.84036487E+02 1.731312 1.659066 -0.977238 2.413612 0.998614 3.353209 9.099516 0.511998 1.212172 -0.726076 0.013949 -0.025688 0.029319 0.041401 -0.000902 0.008408 -0.009311 -0.022920 -0.002863 -0.016348 -0.001301 0.017649 1.742335 1.603174 -0.174517 0.332949 1.643276 -0.179517 1.980557 -0.000004 21 H 3.064152 13.870572 2.628338 0.106995 1.356605 0.10217385E+02 0.10468157E+03 1.891808 1.769568 -1.101402 2.344585 0.996921 3.483634 9.379693 0.520175 1.149281 -0.741816 0.003450 0.038675 0.001119 0.038845 -0.002796 0.009363 -0.006482 -0.027830 0.000275 -0.018646 0.000933 0.017713 1.941820 1.540311 0.157643 0.107556 2.619455 0.071599 1.665692 0.000003 22 H 1.881704 12.919662 0.844217 0.108733 1.375357 0.10345012E+02 0.10639551E+03 1.917219 1.787148 -1.079077 2.357128 0.997110 3.486082 9.426500 0.514390 1.157767 -0.739918 -0.014668 0.024331 -0.027498 0.039538 -0.001577 0.008398 -0.005858 -0.031276 -0.005291 -0.018917 0.000195 0.018722 1.968613 1.693199 -0.183886 0.385484 2.036145 -0.410717 2.176497 0.000003 23 H 4.863359 2.253074 13.206510 0.118964 1.155273 0.88193790E+01 0.88052702E+02 1.775054 1.705326 -0.956175 2.425577 0.998266 3.409308 9.391266 0.496128 1.236539 -0.720445 -0.002352 0.013007 -0.038819 0.041008 0.003772 0.003518 -0.004392 0.015731 0.029149 -0.014648 0.003122 0.011525 1.776339 1.621305 0.044534 0.041026 1.470434 -0.193770 2.237278 -0.000002 24 H 6.810864 7.939843 1.330374 0.121040 1.090328 0.78493430E+01 0.77517988E+02 1.812090 1.683021 -1.291410 2.271057 0.993544 3.746771 10.894408 0.458310 1.353248 -0.691661 0.032838 0.005893 0.023079 0.040567 0.008119 0.005689 -0.004102 0.002875 0.015527 -0.013349 0.004774 0.008575 1.896585 2.417934 0.175927 0.481148 1.411616 0.123291 1.860206 -0.000002 25 H 7.514047 10.361322 5.404838 0.114655 1.122510 0.83383126E+01 0.82891420E+02 1.794898 1.695912 -1.070184 2.366938 0.996881 3.613675 10.252836 0.476338 1.293480 -0.705499 -0.004443 0.039852 0.000175 0.040099 -0.001840 -0.006652 -0.008485 -0.028128 -0.009071 -0.016984 -0.001896 0.018881 1.835488 1.535504 -0.112998 -0.083143 2.392077 0.308809 1.578882 -0.000001 26 H 8.630695 9.422350 3.574416 0.119253 1.132617 0.85151876E+01 0.84036513E+02 1.731312 1.659065 -0.977238 2.413612 0.998614 3.353210 9.099517 0.511998 1.212171 -0.726076 0.013949 0.025688 -0.029319 0.041401 0.000902 -0.008409 -0.009311 -0.022920 -0.002863 -0.016348 -0.001301 0.017649 1.742335 1.603173 0.174517 -0.332949 1.643275 -0.179517 1.980556 -0.000004 27 H 7.974652 5.748733 5.088450 0.106995 1.356604 0.10217380E+02 0.10468149E+03 1.891807 1.769568 -1.101402 2.344585 0.996921 3.483633 9.379689 0.520175 1.149281 -0.741816 0.003450 -0.038675 -0.001119 0.038845 0.002796 -0.009363 -0.006482 -0.027830 0.000275 -0.018646 0.000933 0.017713 1.941819 1.540310 -0.157643 -0.107556 2.619455 0.071598 1.665691 0.000003 28 H 6.792204 6.699644 6.872571 0.108733 1.375357 0.10345008E+02 0.10639545E+03 1.917218 1.787147 -1.079077 2.357128 0.997110 3.486082 9.426496 0.514391 1.157766 -0.739918 -0.014668 -0.024331 0.027498 0.039538 0.001577 -0.008398 -0.005858 -0.031276 -0.005291 -0.018917 0.000195 0.018722 1.968612 1.693198 0.183885 -0.385484 2.036142 -0.410717 2.176496 0.000003 29 H 9.773859 -3.699158 9.943852 0.118964 1.155273 0.88193763E+01 0.88052671E+02 1.775054 1.705326 -0.956175 2.425578 0.998266 3.409307 9.391264 0.496128 1.236540 -0.720445 -0.002352 -0.013007 0.038819 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6.292315 -3.042149 11.871506 -0.023975 37.077943 0.43484516E+03 0.10140169E+05 9.681814 6.906717 0.083199 2.032614 0.999351 27.109668 75.565359 0.638492 0.411377 -1.076246 0.021177 0.016888 0.037092 0.045929 0.005652 -0.011576 -0.005287 0.005189 -0.013014 -0.012372 -0.003811 0.016183 12.333948 8.925511 2.206683 6.640840 11.149882 3.521981 16.926450 -0.000001 36 C 6.851130 -3.838862 12.856168 -0.119056 34.388379 0.43741065E+03 0.10319190E+05 9.231716 7.002169 0.025220 1.970737 0.999662 29.827934 86.445016 0.617650 0.420346 -1.059650 0.003254 0.027861 0.003261 0.028239 0.003353 -0.002319 -0.000556 -0.053807 -0.051642 -0.020232 -0.015495 0.035728 10.744979 7.925143 1.449479 5.069500 10.714346 1.548929 13.595448 0.000001 37 C 7.555295 -3.272479 13.925715 -0.115448 34.483628 0.42967625E+03 0.10101314E+05 9.259053 6.946935 -0.013970 1.959826 0.999686 29.778824 86.422618 0.618576 0.421188 -1.058103 -0.012213 0.011908 -0.021532 0.027470 -0.012335 0.011180 -0.023916 -0.017200 0.023927 -0.019327 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29.119695 83.476248 0.629085 0.416113 -1.064551 -0.015382 -0.010852 0.017702 0.025840 0.011541 -0.000151 -0.024243 -0.001656 0.017906 -0.026233 -0.002123 0.028356 10.530849 7.708491 -2.018972 -4.705926 10.796808 3.866840 13.087248 -0.000005 71 C 8.439185 7.490545 4.154718 -0.023975 37.077972 0.43484547E+03 0.10140178E+05 9.681820 6.906720 0.083198 2.032614 0.999351 27.109668 75.565359 0.638492 0.411377 -1.076246 -0.021177 0.016888 0.037092 0.045929 -0.005652 0.011576 -0.005286 0.005189 -0.013015 -0.012372 -0.003811 0.016183 12.333957 8.925518 -2.206686 -6.640847 11.149885 3.521989 16.926468 -0.000001 72 C 7.880370 6.693832 5.139380 -0.119056 34.388375 0.43741066E+03 0.10319190E+05 9.231715 7.002169 0.025220 1.970737 0.999662 29.827936 86.445021 0.617650 0.420346 -1.059650 -0.003254 0.027861 0.003260 0.028239 -0.003353 0.002319 -0.000556 -0.053807 -0.051641 -0.020232 -0.015495 0.035728 10.744976 7.925141 -1.449478 -5.069497 10.714345 1.548926 13.595444 0.000001 73 C 7.176205 7.260215 6.208927 -0.115448 34.483626 0.42967631E+03 0.10101315E+05 9.259053 6.946936 -0.013970 1.959826 0.999686 29.778823 86.422611 0.618576 0.421188 -1.058103 0.012213 0.011908 -0.021532 0.027470 0.012335 -0.011180 -0.023916 -0.017200 0.023928 -0.019327 -0.016616 0.035943 10.833155 7.684720 -2.180584 -4.483573 12.654178 2.549049 12.160567 0.000001 74 C 9.162993 6.898164 2.946269 0.657067 22.922950 0.24590056E+03 0.50853373E+04 7.613969 5.650335 -0.155511 2.015561 0.999156 22.035515 62.240541 0.608311 0.486878 -1.008957 0.034391 -0.035333 -0.051728 0.071463 0.057625 0.063330 -0.000502 0.096519 -0.156925 -0.088389 -0.032311 0.120700 9.235903 6.938646 -2.197611 -3.885742 8.628943 1.574019 12.140121 -0.000001 75 C 2.317756 10.724175 8.855785 0.616999 24.011649 0.26121938E+03 0.54729107E+04 7.753469 5.769209 -0.106687 2.017180 0.999548 22.597868 63.808073 0.611836 0.477813 -1.015832 0.049940 -0.001540 0.025736 0.056202 0.069292 -0.006247 0.090421 -0.081931 0.105882 -0.118713 -0.011771 0.130484 9.336983 14.326483 -2.861634 0.636742 6.383789 -1.968877 7.300676 -0.000002 76 C 1.119594 11.445088 8.280113 -0.016404 36.301687 0.45064751E+03 0.10614285E+05 9.564373 7.081806 0.001567 2.011831 0.999016 27.210234 76.494444 0.623118 0.417333 -1.071231 -0.029312 0.028219 -0.012765 0.042643 0.004800 -0.005693 -0.008781 -0.004038 0.002199 -0.007881 -0.005570 0.013451 11.755640 18.752486 -4.310331 1.015215 6.726272 -1.260465 9.788161 -0.000001 77 C -0.024553 -3.406067 9.040988 -0.097024 31.982616 0.42045685E+03 0.98126456E+04 8.784652 6.851503 0.163940 2.031416 0.999749 28.890252 83.026572 0.626845 0.418679 -1.061680 -0.005357 0.005333 -0.022537 0.023771 0.017349 0.002460 -0.005820 -0.004018 0.057260 -0.027708 0.007344 0.020365 10.157343 15.912077 -3.108424 -0.085514 5.806701 -0.675140 8.753252 -0.000002 78 C 1.137272 11.846734 6.926588 -0.085795 32.392314 0.44950334E+03 0.10696985E+05 9.002742 7.197978 -0.049428 1.966118 0.999316 29.326972 85.885589 0.595468 0.432234 -1.050324 -0.014606 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9.721174 7.933676 0.263518 2.117703 0.996883 28.976911 77.562369 0.675111 0.359708 -1.140479 0.008409 0.014697 0.065821 0.067964 -0.040051 -0.051479 -0.056383 0.052585 -0.093829 -0.106851 0.036240 0.070611 11.267465 8.578828 -0.671915 3.737608 7.569248 -1.716905 17.654320 -0.000004 82 O 5.231647 10.232165 10.720316 -0.713219 35.447318 0.56144051E+03 0.13632701E+05 8.423632 7.192776 0.448069 2.150429 0.998516 29.642029 78.100719 0.729974 0.345558 -1.150843 0.058822 0.074290 0.035772 0.101285 -0.011998 -0.051771 0.008822 0.002442 -0.220541 -0.093960 0.028667 0.065292 9.272804 7.721566 3.380684 2.177725 11.930820 2.224889 8.166026 0.000000 83 O 2.705685 5.527755 2.219811 -0.646611 28.062350 0.44773625E+03 0.10253111E+05 7.042161 6.321269 0.859774 2.293738 0.999584 28.303108 71.945338 0.799199 0.334671 -1.162428 0.065655 0.097558 0.033251 0.122204 -0.052161 -0.014795 0.000485 -0.100308 0.198375 -0.106470 0.037974 0.068495 7.308375 7.048609 0.583862 0.103890 6.542711 -2.454725 8.333805 -0.000000 84 O 1.511452 6.141994 0.488627 -0.719822 45.589429 0.70075214E+03 0.18059564E+05 10.215236 8.246778 -0.173720 1.948651 0.996383 30.880355 84.964925 0.653022 0.363945 -1.131326 0.076282 0.031650 -0.042243 0.092764 -0.012312 0.038276 0.083272 0.021349 0.082832 -0.097328 0.002489 0.094838 12.170875 20.082037 1.199415 3.055274 7.736330 -0.585599 8.694258 -0.000004 85 O 4.191603 0.597521 7.205010 -0.734967 33.578179 0.52161535E+03 0.12398950E+05 7.997787 6.821097 0.692972 2.230568 0.999469 29.355359 75.807523 0.770340 0.334495 -1.163601 -0.101424 -0.003613 0.052378 0.114207 0.030868 0.018818 -0.046363 0.052886 0.063716 -0.076770 0.029792 0.046978 8.715089 8.508205 0.257726 -4.078967 7.586116 -0.859217 10.050946 0.000001 86 O 3.633770 -1.419086 7.994901 -0.631675 44.311535 0.67243993E+03 0.17116130E+05 10.101939 8.140091 -0.089761 2.012356 0.993687 28.985077 78.714411 0.651205 0.369519 -1.129407 -0.045729 0.047950 0.009876 0.066992 0.024610 0.088695 -0.010833 -0.011799 -0.031440 -0.099958 0.015148 0.084810 11.827797 9.671441 -3.540164 -1.702002 17.452716 3.568465 8.359236 -0.000004 87 O 0.478283 1.401187 13.454991 -0.652852 42.542324 0.65619151E+03 0.16550532E+05 9.721174 7.933676 0.263518 2.117703 0.996883 28.976911 77.562367 0.675111 0.359708 -1.140479 0.008409 -0.014697 -0.065821 0.067964 0.040051 0.051479 -0.056383 0.052585 -0.093829 -0.106851 0.036239 0.070611 11.267465 8.578827 0.671915 -3.737608 7.569248 -1.716905 17.654321 -0.000004 88 O 0.321147 3.397752 12.430047 -0.713218 35.447310 0.56144030E+03 0.13632695E+05 8.423630 7.192774 0.448069 2.150429 0.998516 29.642025 78.100705 0.729974 0.345558 -1.150843 0.058822 -0.074290 -0.035772 0.101285 0.011998 0.051770 0.008822 0.002442 -0.220541 -0.093960 0.028667 0.065292 9.272803 7.721566 -3.380684 -2.177726 11.930817 2.224889 8.166025 0.000000 89 O 7.616185 -0.984449 5.496976 -0.646611 28.062375 0.44773684E+03 0.10253128E+05 7.042166 6.321274 0.859773 2.293738 0.999584 28.303113 71.945361 0.799199 0.334671 -1.162428 0.065655 -0.097558 -0.033251 0.122204 0.052162 0.014795 0.000485 -0.100307 0.198374 -0.106470 0.037974 0.068495 7.308380 7.048613 -0.583862 -0.103890 6.542716 -2.454726 8.333811 -0.000000 90 O 6.421952 -1.598689 7.228161 -0.719822 45.589443 0.70075220E+03 0.18059566E+05 10.215238 8.246778 -0.173720 1.948651 0.996383 30.880358 84.964934 0.653022 0.363945 -1.131326 0.076282 -0.031650 0.042243 0.092764 0.012312 -0.038276 0.083272 0.021349 0.082832 -0.097328 0.002489 0.094838 12.170878 20.082046 -1.199409 -3.055278 7.736330 -0.585600 8.694259 -0.000004 91 O 0.718897 5.140827 14.921798 -0.734967 33.578177 0.52161556E+03 0.12398955E+05 7.997787 6.821099 0.692972 2.230568 0.999469 29.355355 75.807512 0.770339 0.334495 -1.163601 0.101424 -0.003613 0.052378 0.114207 -0.030868 -0.018818 -0.046363 0.052886 0.063716 -0.076770 0.029792 0.046978 8.715088 8.508203 -0.257725 4.078964 7.586119 -0.859217 10.050943 0.000001 92 O 1.276730 9.113608 0.278113 -0.631675 44.311550 0.67243997E+03 0.17116132E+05 10.101942 8.140091 -0.089761 2.012356 0.993687 28.985078 78.714414 0.651205 0.369519 -1.129407 0.045729 0.047950 0.009877 0.066992 -0.024610 -0.088695 -0.010833 -0.011799 -0.031440 -0.099958 0.015148 0.084810 11.827802 9.671442 3.540168 1.702004 17.452726 3.568473 8.359239 -0.000004 93 O 4.432217 11.933881 5.738203 -0.652852 42.542317 0.65619144E+03 0.16550530E+05 9.721172 7.933675 0.263519 2.117703 0.996883 28.976910 77.562361 0.675111 0.359708 -1.140479 -0.008409 -0.014697 -0.065821 0.067964 -0.040051 -0.051479 -0.056383 0.052585 -0.093829 -0.106851 0.036240 0.070611 11.267464 8.578826 -0.671915 3.737609 7.569246 -1.716903 17.654319 -0.000004 94 O 4.589353 -1.145554 4.713259 -0.713219 35.447323 0.56144061E+03 0.13632704E+05 8.423633 7.192777 0.448069 2.150429 0.998516 29.642028 78.100721 0.729974 0.345558 -1.150842 -0.058822 -0.074290 -0.035772 0.101285 -0.011998 -0.051771 0.008822 0.002442 -0.220541 -0.093959 0.028667 0.065292 9.272805 7.721567 3.380684 2.177726 11.930821 2.224889 8.166028 0.000000 95 O 7.115315 3.558856 13.213764 -0.646611 28.062355 0.44773632E+03 0.10253113E+05 7.042162 6.321269 0.859774 2.293738 0.999584 28.303110 71.945345 0.799199 0.334671 -1.162428 -0.065655 -0.097558 -0.033251 0.122204 -0.052161 -0.014795 0.000485 -0.100307 0.198374 -0.106470 0.037974 0.068495 7.308376 7.048610 0.583862 0.103890 6.542712 -2.454725 8.333806 -0.000000 96 O 8.309548 2.944617 14.944948 -0.719822 45.589428 0.70075217E+03 0.18059564E+05 10.215236 8.246778 -0.173720 1.948651 0.996383 30.880356 84.964927 0.653022 0.363945 -1.131326 -0.076282 -0.031650 0.042243 0.092764 -0.012312 0.038276 0.083272 0.021349 0.082832 -0.097328 0.002489 0.094838 12.170874 20.082036 1.199414 3.055274 7.736329 -0.585599 8.694257 -0.000004 97 O 5.629397 8.489090 8.228565 -0.734967 33.578180 0.52161536E+03 0.12398950E+05 7.997787 6.821097 0.692972 2.230568 0.999469 29.355359 75.807524 0.770340 0.334495 -1.163601 0.101424 0.003613 -0.052378 0.114207 0.030868 0.018818 -0.046363 0.052886 0.063716 -0.076770 0.029792 0.046977 8.715089 8.508206 0.257726 -4.078967 7.586116 -0.859218 10.050947 0.000001 98 O 6.187230 10.505697 7.438674 -0.631675 44.311535 0.67243995E+03 0.17116131E+05 10.101939 8.140091 -0.089761 2.012356 0.993687 28.985077 78.714411 0.651205 0.369519 -1.129407 0.045729 -0.047950 -0.009877 0.066992 0.024610 0.088695 -0.010833 -0.011799 -0.031440 -0.099958 0.015148 0.084810 11.827797 9.671439 -3.540162 -1.702001 17.452716 3.568463 8.359235 -0.000004 99 O 9.342717 7.685424 1.978584 -0.652852 42.542324 0.65619152E+03 0.16550533E+05 9.721174 7.933676 0.263518 2.117703 0.996883 28.976911 77.562368 0.675111 0.359708 -1.140479 -0.008409 0.014697 0.065821 0.067964 0.040051 0.051479 -0.056383 0.052585 -0.093829 -0.106851 0.036240 0.070611 11.267466 8.578827 0.671915 -3.737608 7.569248 -1.716905 17.654322 -0.000004 100 O 9.499853 5.688859 3.003528 -0.713218 35.447314 0.56144039E+03 0.13632697E+05 8.423631 7.192775 0.448068 2.150429 0.998516 29.642027 78.100712 0.729974 0.345558 -1.150843 -0.058822 0.074290 0.035772 0.101285 0.011998 0.051770 0.008822 0.002442 -0.220541 -0.093960 0.028667 0.065292 9.272803 7.721566 -3.380684 -2.177727 11.930817 2.224889 8.166026 0.000001 101 O 2.204815 10.071060 9.936599 -0.646611 28.062372 0.44773677E+03 0.10253126E+05 7.042165 6.321273 0.859773 2.293738 0.999584 28.303113 71.945358 0.799199 0.334671 -1.162428 -0.065655 0.097558 0.033251 0.122204 0.052162 0.014795 0.000485 -0.100307 0.198375 -0.106470 0.037974 0.068495 7.308379 7.048612 -0.583862 -0.103890 6.542715 -2.454726 8.333811 -0.000000 102 O 3.399048 10.685300 8.205414 -0.719822 45.589436 0.70075217E+03 0.18059564E+05 10.215237 8.246778 -0.173720 1.948651 0.996383 30.880357 84.964929 0.653022 0.363945 -1.131326 -0.076282 0.031650 -0.042243 0.092764 0.012312 -0.038276 0.083272 0.021349 0.082832 -0.097328 0.002489 0.094838 12.170877 20.082041 -1.199410 -3.055277 7.736330 -0.585599 8.694259 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000147 The total net atomic charge of the unit cell is 0.000004 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= 165196 The rms potential error without charges in kcal/mol is= 9.04757 The rms potential error with partial charges in kcal/mol is= 0.66342 The RRMSE value at monopole order= 0.07333 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66711 The RRMSE value at monopole order with cloud penetration is= 0.07373 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45277 The RRMSE value at dipole order= 0.05004 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43757 The RRMSE value at dipole order with cloud penetration= 0.04836 ****************************************************** 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.