116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.059000 0.000000 0.000000 }, { 0.000000 11.784000 0.000000 }, { -0.219077 -5.892079 12.021514 }] Cu 5.128211 -3.216136 7.068650 0.738131 Cu 8.241212 2.675878 4.952864 0.736876 Cu 3.711712 9.108057 4.952864 0.738125 Cu 0.598711 3.216043 7.068650 0.736875 H 5.154785 4.628722 5.058653 0.146003 H 3.748790 4.522661 5.806391 0.146501 H 2.754125 5.064739 3.618476 0.099512 H 4.190103 4.701796 3.014996 0.090715 H 3.929709 2.499359 4.130592 0.135202 H 3.026765 2.739761 2.825056 0.122290 H 6.720611 6.100525 7.818793 0.096062 H 8.253098 5.300382 9.326291 0.130775 H 7.901946 -3.022671 11.345905 0.121114 H 6.341989 -2.345080 9.804747 0.091180 H 0.895392 6.009767 11.115092 0.111929 H 0.666583 1.273850 0.108194 0.115647 H 8.214638 -1.263291 6.962861 0.144986 H 0.561633 -1.369342 6.215123 0.146406 H 1.556298 -0.827292 8.403038 0.098680 H 0.120320 -1.190243 9.006518 0.091750 H 0.380714 -3.392665 7.890922 0.133471 H 1.283658 -3.152280 9.196458 0.121920 H 6.648812 0.208549 4.202721 0.094824 H 5.116325 -0.591575 2.695223 0.131396 H 5.467477 2.869400 0.675609 0.122649 H 7.027434 3.546969 2.216767 0.090418 H 3.415031 0.117834 0.906422 0.111572 H 3.643840 -4.618228 11.913320 0.114566 H 3.685138 1.263199 6.962861 0.146003 H 5.091133 1.369260 6.215123 0.146501 H 6.085798 0.827182 8.403038 0.099512 H 4.649820 1.190125 9.006518 0.090716 H 4.910214 3.392562 7.890922 0.135202 H 5.813158 3.152160 9.196458 0.122290 H 2.119312 -0.208604 4.202721 0.096060 H 0.586825 0.591539 2.695223 0.130774 H 0.937977 8.914592 0.675609 0.121110 H 2.497934 8.237001 2.216767 0.091177 H 7.944531 -0.117846 0.906422 0.111929 H 8.173340 4.618071 11.913320 0.115647 H 0.625285 7.155212 5.058653 0.144986 H 8.278290 7.261263 5.806391 0.146405 H 7.283625 6.719213 3.618476 0.098679 H 8.719603 7.082164 3.014996 0.091750 H 8.459209 9.284586 4.130592 0.133470 H 7.556265 9.044201 2.825056 0.121919 H 2.191111 5.683372 7.818793 0.094823 H 3.723598 6.483496 9.326291 0.131396 H 3.372446 3.022521 11.345905 0.122647 H 1.812489 2.344952 9.804747 0.090416 H 5.424892 5.774087 11.115092 0.111571 H 5.196083 10.510149 0.108194 0.114566 C 4.247908 6.424602 5.311105 0.668821 C 4.221796 4.961031 5.053844 -0.337363 C 3.569479 4.522674 3.765138 -0.122122 C 3.190083 3.040247 3.755521 -0.323110 C 1.952133 2.849341 4.577793 0.667713 C 6.969958 6.653190 8.552105 0.099331 C 7.867624 6.159435 9.451314 -0.201090 C 8.211685 -4.848007 10.554889 0.176535 C 7.658502 -3.604795 10.636636 -0.222372 C 6.755239 -3.194706 9.696553 0.089612 C 0.117958 -5.367688 11.571909 -0.230629 C 0.062515 0.532593 6.710409 0.668095 C 0.088627 -0.930982 6.967670 -0.334246 C 0.740944 -1.369355 8.256376 -0.122504 C 1.120340 -2.851782 8.265993 -0.321843 C 2.358290 -3.042678 7.443721 0.667031 C 6.399465 0.761224 3.469409 0.101344 C 5.501799 0.267480 2.570200 -0.202267 C 5.157738 1.044053 1.466625 0.172919 C 5.710921 2.287265 1.384878 -0.223666 C 6.614184 2.697342 2.324961 0.092199 C 4.192465 0.524385 0.449605 -0.227645 C 4.592015 -0.532681 6.710409 0.668821 C 4.618127 0.930890 6.967670 -0.337363 C 5.270444 1.369247 8.256376 -0.122122 C 5.649840 2.851674 8.265993 -0.323109 C 6.887790 3.042580 7.443721 0.667713 C 1.869965 -0.761269 3.469409 0.099329 C 0.972299 -0.267514 2.570200 -0.201092 C 0.628238 10.739928 1.466625 0.176533 C 1.181421 9.496716 1.384878 -0.222372 C 2.084684 9.086627 2.324961 0.089612 C 8.721965 11.259609 0.449605 -0.230628 C 8.777408 5.359328 5.311105 0.668095 C 8.751296 6.822903 5.053844 -0.334246 C 8.098979 7.261276 3.765138 -0.122504 C 7.719583 8.743703 3.755521 -0.321843 C 6.481633 8.934599 4.577793 0.667030 C 2.440458 5.130697 8.552105 0.101343 C 3.338124 5.624441 9.451314 -0.202268 C 3.682185 4.847868 10.554889 0.172918 C 3.129002 3.604656 10.636636 -0.223665 C 2.225739 3.194579 9.696553 0.092199 C 4.647458 5.367536 11.571909 -0.227644 N 6.426696 -3.932378 8.636256 -0.236304 N 6.942727 1.959657 3.385258 -0.235921 N 2.413227 9.824299 3.385258 -0.236305 N 1.897196 3.932264 8.636256 -0.235922 O 4.857587 6.767509 6.354572 -0.560491 O 3.654906 7.197637 4.545575 -0.524234 O 0.883298 2.619557 3.974313 -0.554823 O 2.070193 2.962459 5.804468 -0.535020 O 8.511836 0.875514 5.666942 -0.560912 O 0.655517 1.305618 7.475939 -0.523326 O 3.427125 -3.272470 8.047201 -0.554004 O 2.240230 -2.929543 6.217046 -0.534268 O 3.982336 -0.875588 5.666942 -0.560489 O 5.185017 -1.305716 7.475939 -0.524237 O 7.956625 3.272364 8.047201 -0.554822 O 6.769730 2.929462 6.217046 -0.535021 O 0.328087 5.016407 6.354572 -0.560912 O 8.184406 4.586303 4.545575 -0.523327 O 5.412798 9.164391 3.974313 -0.554002 O 6.599693 8.821464 5.804468 -0.534270 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 Cu 5.128211 -3.216136 7.068650 0.738131 63.295604 0.11795179E+04 0.33233834E+05 13.948552 12.118130 1.038622 2.234601 0.993022 43.001661 108.208094 0.465621 0.466872 -1.107513 0.042822 -0.019994 0.066522 0.081600 0.045026 -0.152503 0.077683 -0.095350 -0.300290 -0.233839 0.107127 0.126713 15.684613 17.230264 -0.487616 -0.865286 17.189567 -1.290020 12.634008 -0.000952 2 Cu 8.241212 2.675878 4.952864 0.736876 63.369270 0.11814055E+04 0.33300989E+05 13.960132 12.128497 1.056487 2.238907 0.993091 43.041450 108.337949 0.465374 0.466924 -1.107461 -0.041885 -0.019172 -0.066495 0.080892 -0.046463 -0.153334 -0.077078 -0.094598 -0.305416 -0.235385 0.109524 0.125861 15.697440 17.251680 0.489526 -0.867849 17.194678 1.294487 12.645963 0.000098 3 Cu 3.711712 9.108057 4.952864 0.738125 63.295832 0.11795235E+04 0.33234038E+05 13.948605 12.118177 1.038613 2.234596 0.993022 43.001798 108.208581 0.465619 0.466874 -1.107512 -0.042822 0.019994 -0.066522 0.081600 0.045025 -0.152501 0.077682 -0.095349 -0.300286 -0.233836 0.107125 0.126711 15.684673 17.230331 -0.487620 -0.865284 17.189630 -1.290029 12.634057 0.000972 4 Cu 0.598711 3.216043 7.068650 0.736875 63.369381 0.11814082E+04 0.33301079E+05 13.960141 12.128504 1.056491 2.238908 0.993091 43.041510 108.338092 0.465374 0.466924 -1.107461 0.041885 0.019171 0.066495 0.080892 -0.046462 -0.153332 -0.077077 -0.094596 -0.305412 -0.235382 0.109523 0.125859 15.697449 17.251690 0.489527 -0.867847 17.194688 1.294489 12.645970 -0.000091 5 H 5.154785 4.628722 5.058653 0.146003 0.891164 0.67221520E+01 0.64124021E+02 1.617758 1.582477 -1.042288 2.388651 0.996225 3.612202 10.461318 0.459617 1.397004 -0.683382 0.024074 -0.011675 -0.005636 0.027343 -0.000543 0.000688 0.006703 0.010838 -0.012025 -0.010464 0.002997 0.007467 1.635825 2.070024 -0.240385 0.034491 1.515283 0.034017 1.322168 0.000001 6 H 3.748790 4.522661 5.806391 0.146501 0.867840 0.66645614E+01 0.63675399E+02 1.607835 1.589502 -1.179495 2.320168 0.994623 3.727390 10.936059 0.450946 1.421614 -0.677869 -0.016006 -0.015371 0.012588 0.025513 -0.002067 -0.002608 -0.000158 -0.001379 0.017431 -0.005530 -0.000971 0.006501 1.616648 1.580581 0.226950 -0.214120 1.602746 -0.177869 1.666619 0.000001 7 H 2.754125 5.064739 3.618476 0.099512 1.160162 0.93272996E+01 0.94431024E+02 1.778399 1.747324 -0.758791 2.499534 0.998940 3.568105 9.895543 0.492862 1.227502 -0.721810 -0.029541 0.015779 0.004902 0.033847 -0.006890 0.003637 0.003828 0.015073 -0.006946 -0.011656 -0.000026 0.011682 1.779327 2.051850 -0.354219 0.055761 1.864331 -0.006615 1.421799 0.000001 8 H 4.190103 4.701796 3.014996 0.090715 1.234966 0.99255517E+01 0.10099654E+03 1.777799 1.742507 -0.789726 2.475930 0.998440 3.521598 9.461374 0.524721 1.147164 -0.741872 0.023471 0.004658 -0.016346 0.028979 0.008955 -0.004226 -0.000154 0.005286 0.011854 -0.011698 0.002090 0.009608 1.773018 1.826061 0.063473 -0.446687 1.566676 -0.012701 1.926318 0.000000 9 H 3.929709 2.499359 4.130592 0.135202 0.883834 0.67247985E+01 0.64175716E+02 1.610034 1.583561 -1.125240 2.350115 0.993825 3.658605 10.608760 0.458979 1.398368 -0.683001 0.023168 -0.006641 0.015420 0.028611 -0.001297 0.004839 -0.004361 0.002513 -0.011067 -0.007637 0.000332 0.007305 1.623892 1.813830 -0.325977 0.124718 1.632588 -0.053326 1.425257 0.000001 10 H 3.026765 2.739761 2.825056 0.122290 1.187281 0.94003225E+01 0.95847071E+02 1.844099 1.782459 -0.970712 2.406376 0.997579 3.615592 10.233079 0.473961 1.267440 -0.712387 -0.008154 -0.002165 -0.024996 0.026382 0.003109 0.005442 0.001245 -0.007756 0.031936 -0.011346 -0.000985 0.012330 1.872857 1.592583 0.046435 0.012374 1.717455 0.450355 2.308533 0.000000 11 H 6.720611 6.100525 7.818793 0.096062 0.969073 0.69465881E+01 0.66754208E+02 1.696884 1.600722 -1.125987 2.340951 0.995001 3.739326 10.839089 0.460794 1.383222 -0.685664 -0.010658 -0.028977 -0.035195 0.046819 -0.003677 0.003610 0.011156 -0.019549 0.009920 -0.014437 -0.002702 0.017139 1.737528 1.520967 0.124457 0.257434 1.694623 0.386173 1.996993 0.000000 12 H 8.253098 5.300382 9.326291 0.130775 0.982210 0.73298100E+01 0.71753985E+02 1.739879 1.667215 -1.377922 2.232201 0.992778 3.845456 11.439542 0.439978 1.422073 -0.677466 0.016372 -0.030585 -0.006601 0.035314 -0.009682 0.008744 0.000366 -0.004365 0.007567 -0.014356 0.002148 0.012208 1.756079 1.616101 -0.317615 0.001924 2.073572 0.205475 1.578564 0.000000 13 H 7.901946 -3.022671 11.345905 0.121114 1.129637 0.84543626E+01 0.82867215E+02 1.691867 1.626080 -0.905471 2.444783 0.999013 3.295930 8.767672 0.532807 1.172827 -0.735797 0.010585 0.021225 0.023095 0.033105 -0.006266 0.011736 0.008843 -0.015131 -0.004384 -0.020055 0.006511 0.013545 1.699463 1.443610 0.076887 0.125303 1.644559 0.309765 2.010219 0.000001 14 H 6.341989 -2.345080 9.804747 0.091180 1.253455 0.92244822E+01 0.92588129E+02 1.829773 1.707616 -0.944323 2.417354 0.998335 3.455800 9.362128 0.514782 1.185413 -0.732408 -0.020510 0.040878 0.004978 0.046005 -0.009516 0.006781 0.012415 -0.012933 -0.005286 -0.019452 0.002582 0.016870 1.865563 1.698556 -0.451640 0.019582 2.328773 -0.058020 1.569359 0.000000 15 H 0.895392 6.009767 11.115092 0.111929 0.991072 0.76195493E+01 0.74880225E+02 1.718470 1.668961 -1.149952 2.317730 0.993662 3.864718 11.302496 0.454647 1.370863 -0.687692 0.017112 -0.017008 -0.014677 0.028240 -0.001780 -0.003746 0.003204 -0.002917 -0.003438 -0.004975 -0.000979 0.005954 1.740206 2.074043 -0.292176 -0.298162 1.446892 0.099014 1.699684 0.000000 16 H 0.666583 1.273850 0.108194 0.115647 1.117437 0.90242710E+01 0.90732135E+02 1.749091 1.731154 -0.737337 2.516499 0.999131 3.485705 9.675420 0.489178 1.245347 -0.718257 0.004173 0.021486 0.018202 0.028467 0.005120 0.000815 0.003875 -0.012793 0.000784 -0.008358 -0.001340 0.009698 1.749849 1.621750 0.124451 0.226275 1.720173 0.219265 1.907623 0.000000 17 H 8.214638 -1.263291 6.962861 0.144986 0.894185 0.67517646E+01 0.64485749E+02 1.622120 1.586498 -1.052101 2.384050 0.996032 3.622069 10.500830 0.458740 1.397954 -0.683176 -0.024251 -0.011926 0.006130 0.027712 0.000379 0.000979 -0.006436 0.011025 -0.011341 -0.010191 0.002699 0.007492 1.640341 2.076625 0.241679 0.034672 1.519291 -0.034179 1.325109 -0.000000 18 H 0.561633 -1.369342 6.215123 0.146406 0.868122 0.66672220E+01 0.63708807E+02 1.608307 1.589913 -1.187919 2.316727 0.994660 3.728806 10.941815 0.450836 1.421782 -0.677831 0.016122 -0.014723 -0.012461 0.025139 0.001671 -0.002719 0.000509 -0.001534 0.018225 -0.005459 -0.001316 0.006775 1.617134 1.581098 -0.227154 -0.214429 1.603142 0.178048 1.667162 0.000000 19 H 1.556298 -0.827292 8.403038 0.098680 1.162892 0.93546776E+01 0.94774060E+02 1.780945 1.749674 -0.756514 2.499573 0.998961 3.572334 9.909498 0.492639 1.227203 -0.721881 0.029809 0.016108 -0.004383 0.034165 0.006865 0.003067 -0.003706 0.014918 -0.008665 -0.011226 -0.000524 0.011749 1.781904 2.055122 0.355215 0.056035 1.867167 0.006694 1.423424 -0.000000 20 H 0.120320 -1.190243 9.006518 0.091750 1.233184 0.99076406E+01 0.10077576E+03 1.776713 1.741439 -0.786488 2.477167 0.998530 3.517827 9.451579 0.524617 1.147830 -0.741712 -0.023030 0.004946 0.015615 0.028261 -0.009220 -0.004698 0.000051 0.005415 0.011199 -0.011990 0.001864 0.010125 1.771939 1.825054 -0.063473 -0.446475 1.565636 0.012755 1.925128 0.000000 21 H 0.380714 -3.392665 7.890922 0.133471 0.883796 0.67250424E+01 0.64181705E+02 1.610622 1.584171 -1.128461 2.348921 0.993820 3.660260 10.615525 0.458616 1.399395 -0.682843 -0.023825 -0.007125 -0.015698 0.029408 0.001484 0.004590 0.003824 0.002456 -0.010022 -0.006875 -0.000072 0.006947 1.624476 1.814420 0.325985 0.124778 1.633133 0.053277 1.425873 -0.000001 22 H 1.283658 -3.152280 9.196458 0.121920 1.188695 0.94166440E+01 0.96071140E+02 1.846972 1.785174 -0.976721 2.404425 0.997574 3.618715 10.250569 0.473057 1.269101 -0.712035 0.008192 -0.002090 0.024977 0.026369 -0.003109 0.005566 -0.001388 -0.007651 0.032267 -0.011384 -0.001146 0.012531 1.875819 1.595018 -0.046474 0.012255 1.720141 -0.451327 2.312297 0.000001 23 H 6.648812 0.208549 4.202721 0.094824 0.974402 0.69887966E+01 0.67212219E+02 1.697602 1.601251 -1.111702 2.346115 0.995249 3.741162 10.822645 0.462927 1.375776 -0.687094 0.010440 -0.029150 0.035712 0.047265 0.003610 0.004009 -0.011139 -0.019846 0.010384 -0.014798 -0.002419 0.017217 1.738319 1.521448 -0.124660 0.257721 1.695422 -0.386731 1.998086 0.000000 24 H 5.116325 -0.591575 2.695223 0.131396 0.979741 0.73055668E+01 0.71438805E+02 1.735156 1.663051 -1.365891 2.237406 0.992928 3.836483 11.396915 0.441202 1.419673 -0.677929 -0.016318 -0.030485 0.006917 0.035263 0.009914 0.008408 -0.000315 -0.004509 0.006464 -0.014235 0.002050 0.012185 1.751206 1.611934 0.315932 0.002044 2.066986 -0.204444 1.574699 0.000001 25 H 5.467477 2.869400 0.675609 0.122649 1.128237 0.84462554E+01 0.82809217E+02 1.694588 1.628641 -0.926253 2.437258 0.998846 3.292449 8.773840 0.530486 1.177654 -0.734675 -0.010615 0.021086 -0.022538 0.032638 0.005685 0.011561 -0.008546 -0.014922 -0.004374 -0.019453 0.006202 0.013252 1.702193 1.445710 -0.076993 0.125567 1.647195 -0.310412 2.013674 0.000000 26 H 7.027434 3.546969 2.216767 0.090418 1.258301 0.92649050E+01 0.93073875E+02 1.832486 1.709777 -0.946611 2.415607 0.998328 3.460997 9.373101 0.515288 1.183230 -0.732916 0.020855 0.041050 -0.004517 0.046265 0.009370 0.007413 -0.012505 -0.012927 -0.004277 -0.019878 0.003152 0.016726 1.868431 1.700883 0.453182 0.019619 2.333330 0.058077 1.571081 0.000001 27 H 3.415031 0.117834 0.906422 0.111572 0.993524 0.76432809E+01 0.75178177E+02 1.721762 1.671877 -1.155578 2.315232 0.993605 3.871423 11.330091 0.454082 1.371387 -0.687569 -0.017318 -0.017182 0.014137 0.028195 0.001436 -0.003898 -0.002960 -0.002954 -0.002701 -0.005054 -0.000579 0.005633 1.743650 2.078662 0.293393 -0.299438 1.449374 -0.099491 1.702913 0.000000 28 H 3.643840 -4.618228 11.913320 0.114566 1.121557 0.90677513E+01 0.91289390E+02 1.754266 1.736029 -0.738347 2.516258 0.999110 3.493505 9.707093 0.488135 1.246366 -0.718028 -0.004353 0.022120 -0.018148 0.028941 -0.005023 0.000905 -0.003857 -0.012588 0.002043 -0.008415 -0.001063 0.009478 1.755081 1.626148 -0.125163 0.227542 1.725386 -0.220544 1.913707 0.000000 29 H 3.685138 1.263199 6.962861 0.146003 0.891164 0.67221527E+01 0.64124034E+02 1.617758 1.582477 -1.042290 2.388650 0.996225 3.612203 10.461324 0.459617 1.397005 -0.683382 -0.024074 0.011675 0.005636 0.027343 -0.000543 0.000688 0.006703 0.010838 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2.497934 8.237001 2.216767 0.091177 1.253459 0.92245173E+01 0.92588588E+02 1.829779 1.707621 -0.944327 2.417352 0.998335 3.455805 9.362153 0.514780 1.185415 -0.732407 0.020510 -0.040878 -0.004978 0.046005 -0.009516 0.006781 0.012415 -0.012933 -0.005287 -0.019452 0.002582 0.016870 1.865569 1.698561 -0.451642 0.019582 2.328782 -0.058021 1.569364 0.000000 39 H 7.944531 -0.117846 0.906422 0.111929 0.991072 0.76195518E+01 0.74880255E+02 1.718470 1.668961 -1.149950 2.317731 0.993662 3.864718 11.302496 0.454647 1.370863 -0.687692 -0.017112 0.017007 0.014677 0.028240 -0.001780 -0.003746 0.003204 -0.002917 -0.003438 -0.004975 -0.000979 0.005954 1.740207 2.074044 -0.292176 -0.298162 1.446892 0.099014 1.699684 0.000000 40 H 8.173340 4.618071 11.913320 0.115647 1.117436 0.90242552E+01 0.90731935E+02 1.749090 1.731152 -0.737335 2.516499 0.999131 3.485702 9.675409 0.489178 1.245347 -0.718257 -0.004173 -0.021486 -0.018201 0.028467 0.005120 0.000815 0.003875 -0.012793 0.000784 -0.008358 -0.001340 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104 O 2.070193 2.962459 5.804468 -0.535020 34.069759 0.60351729E+03 0.14930494E+05 8.296022 7.636350 0.207157 2.120497 0.996616 27.557138 73.431596 0.683295 0.362337 -1.136601 -0.014181 -0.002104 -0.006059 0.015564 -0.009475 -0.027725 -0.006580 -0.106380 0.084833 -0.075815 0.033466 0.042349 8.557191 8.487769 0.115300 -1.492765 6.050786 0.898673 11.133018 -0.000003 105 O 8.511836 0.875514 5.666942 -0.560912 37.032692 0.62408228E+03 0.15559104E+05 8.782859 7.748591 0.283952 2.135726 0.997044 28.034155 74.834473 0.680971 0.360774 -1.138564 0.005085 0.012099 0.005706 0.014310 -0.033746 -0.005881 -0.047862 0.082946 0.068351 -0.085485 0.033116 0.052369 9.330870 8.136440 -1.880341 2.953118 10.095023 -2.607386 9.761148 0.000010 106 O 0.655517 1.305618 7.475939 -0.523326 33.505040 0.52960674E+03 0.12685488E+05 8.237293 7.125095 0.429345 2.195441 0.997936 27.109781 71.163966 0.711366 0.359467 -1.138461 -0.009066 0.013577 -0.022504 0.027802 0.023335 -0.036852 0.048126 -0.010978 -0.106665 -0.082556 0.032047 0.050509 8.999774 6.837424 2.033525 1.507122 13.543255 2.237494 6.618641 -0.000008 107 O 3.427125 -3.272470 8.047201 -0.554004 34.206604 0.54952760E+03 0.13305488E+05 8.359908 7.269014 0.276350 2.130544 0.997723 27.904822 74.024231 0.701572 0.360573 -1.135811 0.005710 -0.000707 -0.025529 0.026169 -0.006924 0.021723 0.006476 -0.010035 -0.245341 -0.086101 0.036496 0.049605 9.060443 13.875643 -1.706285 0.925431 6.565231 -1.470161 6.740454 -0.000071 108 O 2.240230 -2.929543 6.217046 -0.534268 33.974903 0.60125255E+03 0.14857835E+05 8.274446 7.616922 0.208121 2.121591 0.996821 27.516262 73.238893 0.684974 0.361854 -1.137184 0.014974 -0.002035 0.006428 0.016422 0.008956 -0.027125 0.007588 -0.105731 0.088520 -0.075667 0.032614 0.043053 8.534546 8.461608 -0.114202 -1.486605 6.035522 -0.896381 11.106508 0.000067 109 O 3.982336 -0.875588 5.666942 -0.560489 37.165173 0.62691837E+03 0.15649517E+05 8.808451 7.769836 0.287116 2.135369 0.997021 28.084096 75.046017 0.679473 0.361114 -1.138152 0.005550 -0.010403 0.007394 0.013918 0.035621 -0.006087 0.048618 0.082852 0.070484 -0.087131 0.033279 0.053852 9.359238 8.160122 1.885861 2.962989 10.128770 2.615280 9.788822 0.000071 110 O 5.185017 -1.305716 7.475939 -0.524237 33.617525 0.53180965E+03 0.12752980E+05 8.260736 7.143945 0.415083 2.191199 0.997889 27.144804 71.324501 0.709740 0.359875 -1.138005 -0.009263 -0.013231 -0.022201 0.027454 -0.024435 -0.035807 -0.047617 -0.012076 -0.106530 -0.081885 0.030953 0.050933 9.026768 6.855940 -2.038284 1.511912 13.588181 -2.243359 6.636183 -0.000075 111 O 7.956625 3.272364 8.047201 -0.554822 34.217808 0.54974377E+03 0.13311908E+05 8.360768 7.269575 0.272743 2.129126 0.997587 27.915132 74.052642 0.701677 0.360486 -1.135890 0.005249 0.000889 -0.025424 0.025975 0.006885 0.022193 -0.006475 -0.010132 -0.242057 -0.085233 0.036162 0.049071 9.061351 13.875218 1.706985 0.926688 6.566716 1.471295 6.742121 -0.000003 112 O 6.769730 2.929462 6.217046 -0.535021 34.069768 0.60351754E+03 0.14930503E+05 8.296027 7.636354 0.207156 2.120496 0.996616 27.557140 73.431625 0.683295 0.362338 -1.136601 0.014182 0.002104 0.006059 0.015565 -0.009475 -0.027726 -0.006580 -0.106379 0.084831 -0.075814 0.033466 0.042349 8.557196 8.487775 0.115300 -1.492767 6.050789 0.898673 11.133023 0.000003 113 O 0.328087 5.016407 6.354572 -0.560912 37.032719 0.62408284E+03 0.15559121E+05 8.782861 7.748592 0.283952 2.135726 0.997044 28.034171 74.834513 0.680971 0.360774 -1.138564 -0.005084 -0.012098 -0.005706 0.014310 -0.033746 -0.005880 -0.047862 0.082947 0.068353 -0.085486 0.033116 0.052369 9.330872 8.136442 -1.880342 2.953120 10.095025 -2.607386 9.761150 -0.000009 114 O 8.184406 4.586303 4.545575 -0.523327 33.505064 0.52960722E+03 0.12685503E+05 8.237300 7.125100 0.429344 2.195440 0.997936 27.109786 71.164005 0.711366 0.359467 -1.138461 0.009067 -0.013577 0.022505 0.027803 0.023335 -0.036852 0.048125 -0.010980 -0.106666 -0.082556 0.032047 0.050509 8.999781 6.837430 2.033527 1.507124 13.543268 2.237495 6.618646 0.000008 115 O 5.412798 9.164391 3.974313 -0.554002 34.206534 0.54952619E+03 0.13305444E+05 8.359894 7.269002 0.276350 2.130545 0.997723 27.904798 74.024123 0.701573 0.360572 -1.135812 -0.005710 0.000706 0.025528 0.026168 -0.006924 0.021724 0.006476 -0.010035 -0.245339 -0.086101 0.036496 0.049605 9.060427 13.875618 -1.706282 0.925431 6.565219 -1.470158 6.740443 0.000072 116 O 6.599693 8.821464 5.804468 -0.534270 33.974940 0.60125343E+03 0.14857864E+05 8.274455 7.616930 0.208122 2.121591 0.996821 27.516278 73.238966 0.684973 0.361854 -1.137183 -0.014974 0.002035 -0.006428 0.016422 0.008956 -0.027126 0.007588 -0.105731 0.088518 -0.075667 0.032614 0.043053 8.534555 8.461620 -0.114203 -1.486607 6.035528 -0.896382 11.106518 -0.000066 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000062 The total net atomic charge of the unit cell is -0.000006 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= 12986 The rms potential error without charges in kcal/mol is= 2.32580 The rms potential error with partial charges in kcal/mol is= 0.27020 The RRMSE value at monopole order= 0.11617 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.27293 The RRMSE value at monopole order with cloud penetration is= 0.11735 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.15847 The RRMSE value at dipole order= 0.06814 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.15496 The RRMSE value at dipole order with cloud penetration= 0.06662 ****************************************************** 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.