216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.906000 0.000000 0.000000 }, { -3.167503 19.513592 0.000000 }, { 0.000000 0.000000 20.212000 }] Pr 3.025121 12.780232 17.659022 2.166186 Pr 5.952384 8.141071 12.611075 2.046212 Pr -2.323376 16.490156 7.553022 2.166191 Pr 8.822865 1.615725 2.505075 2.046222 Pr 4.713376 6.733360 2.552978 2.166186 Pr 1.786113 11.372521 7.600925 2.046234 Pr 10.061873 3.023436 12.658978 2.166177 Pr -1.084368 17.897867 17.706925 2.046230 Cu 2.550771 13.040543 13.595602 0.709186 Cu 6.458433 8.018720 16.681974 0.900568 Cu -1.849025 16.229845 3.489602 0.709167 Cu 8.316815 1.738076 6.575974 0.900561 Cu 5.187726 6.473049 6.616398 0.709181 Cu 1.280064 11.494872 3.530026 0.900568 Cu 9.587522 3.283747 16.722398 0.709194 Cu -0.578318 17.775516 13.636026 0.900554 H 1.574213 6.312647 13.756287 0.132483 H -0.115740 9.850461 16.248427 0.144905 H -0.474811 8.474753 1.580578 0.125706 H 7.439312 14.691783 16.410123 0.125103 H 9.018584 11.177385 13.835114 0.122993 H 2.295036 3.444149 3.650287 0.132485 H 0.817485 19.419927 6.142427 0.144906 H 4.344059 1.282043 11.686578 0.125709 H 4.168434 14.578605 6.304123 0.125102 H 2.589161 18.093003 3.729114 0.122992 H 6.164284 13.200945 6.455713 0.132484 H 7.854237 9.663131 3.963573 0.144908 H 8.213308 11.038839 18.631422 0.125706 H 0.299185 4.821809 3.801877 0.125103 H -1.280087 8.336207 6.376886 0.122994 H 5.443461 16.069443 16.561713 0.132486 H 6.921012 0.093665 14.069573 0.144907 H 3.394438 18.231549 8.525422 0.125710 H 3.570063 4.934987 13.907877 0.125104 H 5.149336 1.420589 16.482886 0.122993 C 1.339541 9.337254 14.936668 -0.004850 C 1.862429 8.265958 14.204994 -0.047724 C 1.256874 7.011234 14.279778 -0.128225 C 0.181626 6.802438 15.134746 -0.066580 C -0.339995 7.865929 15.878547 0.025553 C 0.236851 9.136264 15.767381 -0.129201 C 1.879756 10.732476 14.789120 0.662169 C 3.179938 8.359623 13.483425 0.609466 C -0.316690 5.411119 15.336866 0.647851 C 9.331598 7.690307 16.731494 0.582250 C -0.246094 10.008521 0.280947 0.029905 C -0.902790 10.775406 19.524792 -0.019176 C -0.924875 8.989912 0.949964 -0.088650 C 1.191478 10.242684 0.646784 0.586893 C -0.176095 11.821334 18.714291 0.631260 C -1.581470 13.142404 14.263608 0.013800 C -2.079731 14.209798 15.017516 -0.043907 C 7.744971 13.991245 15.880568 -0.098366 C 7.121754 12.757986 15.961416 -0.004570 C 7.619698 11.692544 15.191339 -0.025116 C 8.701843 11.885729 14.348499 -0.153867 C -1.545883 15.597214 14.851778 0.646592 C 5.840062 12.611635 16.743621 0.608272 C 7.101788 10.287566 15.328781 0.677338 C -0.309694 13.208750 13.436938 0.603345 C 2.529708 0.419542 4.830668 -0.004849 C 2.006820 1.490838 4.098994 -0.047723 C 2.612375 2.745562 4.173778 -0.128224 C 3.687623 2.954358 5.028746 -0.066578 C 4.209244 1.890867 5.772547 0.025553 C 3.632397 0.620532 5.661381 -0.129203 C -1.178010 18.537912 4.683120 0.662169 C 0.689311 1.397173 3.377425 0.609466 C 4.185938 4.345677 5.230866 0.647851 C 5.443651 2.066489 6.625494 0.582253 C 0.947839 19.261867 10.386947 0.029905 C 1.604535 18.494982 9.418792 -0.019181 C 4.794123 0.766884 11.055964 -0.088649 C -0.489732 19.027704 10.752784 0.586892 C 0.877840 17.449054 8.608291 0.631263 C 2.283215 16.127984 4.157608 0.013795 C 2.781476 15.060590 4.911516 -0.043905 C 3.862775 15.279143 5.774568 -0.098369 C 4.485992 16.512402 5.855416 -0.004572 C 3.988047 17.577844 5.085339 -0.025120 C 2.905903 17.384659 4.242499 -0.153867 C 2.247628 13.673174 4.745778 0.646590 C 5.767683 16.658753 6.637621 0.608272 C 4.505957 18.982822 5.222781 0.677339 C 1.011439 16.061638 3.330938 0.603347 C 6.398956 10.176338 5.275332 -0.004848 C 5.876068 11.247634 6.007006 -0.047726 C 6.481623 12.502358 5.932222 -0.128224 C 7.556871 12.711154 5.077254 -0.066581 C 8.078492 11.647663 4.333453 0.025557 C 7.501646 10.377328 4.444619 -0.129202 C 5.858741 8.781116 5.422880 0.662168 C 4.558559 11.153969 6.728575 0.609467 C 8.055187 14.102473 4.875134 0.647851 C -1.593101 11.823285 3.480506 0.582250 C 7.984591 9.505071 19.931053 0.029903 C 8.641287 8.738186 0.687208 -0.019171 C 8.663372 10.523680 19.262036 -0.088649 C 6.547019 9.270908 19.565216 0.586898 C 7.914592 7.692258 1.497709 0.631258 C 9.319967 6.371188 5.948392 0.013796 C 9.818228 5.303794 5.194484 -0.043906 C -0.006474 5.522347 4.331432 -0.098365 C 0.616743 6.755606 4.250584 -0.004569 C 0.118799 7.821048 5.020661 -0.025115 C -0.963346 7.627863 5.863501 -0.153867 C 9.284380 3.916378 5.360222 0.646591 C 1.898435 6.901957 3.468379 0.608273 C 0.636709 9.226026 4.883219 0.677339 C 8.048191 6.304842 6.775062 0.603349 C 5.208789 19.094050 15.381332 -0.004848 C 5.731677 18.022754 16.113006 -0.047722 C 5.126122 16.768030 16.038222 -0.128225 C 4.050874 16.559234 15.183254 -0.066579 C 3.529253 17.622725 14.439453 0.025553 C 4.106100 18.893060 14.550619 -0.129201 C 8.916507 0.975680 15.528880 0.662168 C 7.049186 18.116419 16.834575 0.609466 C 3.552559 15.167915 14.981134 0.647851 C 2.294846 17.447103 13.586506 0.582254 C 6.790658 0.251725 9.825053 0.029904 C 6.133962 1.018610 10.793208 -0.019168 C 2.944374 18.746708 9.156036 -0.088650 C 8.228229 0.485888 9.459216 0.586900 C 6.860657 2.064538 11.603709 0.631260 C 5.455282 3.385608 16.054392 0.013800 C 4.957021 4.453002 15.300484 -0.043906 C 3.875722 4.234449 14.437432 -0.098363 C 3.252505 3.001190 14.356584 -0.004570 C 3.750450 1.935748 15.126661 -0.025118 C 4.832594 2.128933 15.969501 -0.153869 C 5.490869 5.840418 15.466222 0.646591 C 1.970814 2.854839 13.574379 0.608272 C 3.232540 0.530770 14.989219 0.677341 C 6.727058 3.451954 16.881062 0.603344 O 2.145788 11.398084 15.820337 -0.675122 O 1.964868 11.175629 13.604899 -0.545556 O 4.071586 9.101530 13.988119 -0.590044 O 3.407250 7.651279 12.472421 -0.650770 O -0.261200 4.598963 14.389125 -0.737919 O -0.732953 5.126806 16.492790 -0.474921 O 8.255957 7.524246 16.038020 -0.601098 O 9.384997 7.764458 17.951894 -0.473404 O 1.518619 11.237292 1.341470 -0.567685 O 2.012844 9.361646 0.245374 -0.467984 O 1.091798 11.777233 18.707014 -0.757992 O -0.867236 12.652613 18.073570 -0.609323 O 0.721177 13.596876 14.080083 -0.531284 O -0.321102 12.808722 12.268684 -0.619031 O -1.138986 15.912359 13.688577 -0.461072 O -1.582303 16.385953 15.828017 -0.726349 O 5.646598 13.245826 17.808187 -0.641753 O 4.932127 11.889436 16.222151 -0.640844 O 6.901101 9.609078 14.288873 -0.751387 O 6.981673 9.871926 16.516034 -0.464289 O -1.444043 17.872304 5.714337 -0.675125 O -1.263123 18.094759 3.498899 -0.545553 O 10.703662 0.655266 3.882119 -0.590043 O 0.461999 2.105517 2.366421 -0.650766 O 4.130449 5.157833 4.283125 -0.737920 O 4.602202 4.629990 6.386790 -0.474920 O 6.519292 2.232550 5.932020 -0.601100 O 5.390251 1.992338 7.845894 -0.473402 O -0.816874 18.033096 11.447470 -0.567683 O 1.856405 0.395150 10.351374 -0.467979 O -0.390052 17.493155 8.601014 -0.757979 O 1.568982 16.617775 7.967570 -0.609286 O -0.019431 15.673512 3.974083 -0.531279 O 1.022847 16.461666 2.162684 -0.619032 O 1.840731 13.358029 3.582577 -0.461074 O 2.284048 12.884435 5.722017 -0.726352 O 5.961147 16.024562 7.702187 -0.641755 O 6.675618 17.380952 6.116151 -0.640844 O 7.874147 0.147718 4.182873 -0.751386 O 4.626073 19.398462 6.410034 -0.464293 O 5.592709 8.115508 4.391663 -0.675120 O 5.773629 8.337963 6.607101 -0.545556 O 3.666911 10.412062 6.223881 -0.590039 O 4.331247 11.862313 7.739579 -0.650769 O 7.999697 14.914629 5.822875 -0.737921 O 8.471450 14.386786 3.719210 -0.474915 O -0.517460 11.989346 4.173980 -0.601112 O -1.646500 11.749134 2.260106 -0.473411 O 6.219878 8.276300 18.870530 -0.567687 O 5.725653 10.151946 19.966626 -0.467980 O 6.646699 7.736359 1.504986 -0.757996 O 8.605733 6.860979 2.138430 -0.609335 O 7.017320 5.916716 6.131917 -0.531281 O 8.059599 6.704870 7.943316 -0.619025 O 8.877483 3.601233 6.523423 -0.461072 O 9.320800 3.127639 4.383983 -0.726348 O 2.091899 6.267766 2.403813 -0.641751 O 2.806370 7.624156 3.989849 -0.640845 O 0.837396 9.904514 5.923127 -0.751391 O 0.756824 9.641666 3.695966 -0.464292 O 9.182540 1.641288 14.497663 -0.675120 O 9.001620 1.418833 16.713101 -0.545557 O -2.965165 18.858326 16.329881 -0.590040 O 7.276498 17.408075 17.845579 -0.650766 O 3.608048 14.355759 15.928875 -0.737919 O 3.136295 14.883602 13.825210 -0.474922 O 1.219205 17.281042 14.279980 -0.601095 O 2.348246 17.521254 12.366106 -0.473399 O 8.555371 1.480496 8.764530 -0.567685 O 5.882092 19.118442 9.860626 -0.467984 O 8.128549 2.020437 11.610986 -0.757995 O 6.169515 2.895817 12.244430 -0.609341 O 7.757928 3.840080 16.237917 -0.531280 O 6.715650 3.051926 18.049316 -0.619030 O 5.897766 6.155563 16.629423 -0.461073 O 5.454449 6.629157 14.489983 -0.726346 O 1.777350 3.489030 12.509813 -0.641753 O 1.062879 2.132640 14.095849 -0.640846 O -0.135650 19.365874 16.029127 -0.751389 O 3.112424 0.115130 13.801966 -0.464289 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 Pr 3.025121 12.780232 17.659022 2.166186 123.217314 0.28134209E+04 0.94417337E+05 16.139580 13.996800 2.729217 2.503901 0.999048 84.914224 202.995843 0.698932 0.261128 -1.336215 -0.007442 -0.079077 -0.024017 0.082978 -0.085543 0.157581 -0.047581 -0.383016 0.238560 -0.305443 0.076175 0.229268 18.459919 23.361590 4.622520 -6.064600 14.519311 -3.530741 17.498856 -0.000059 2 Pr 5.952384 8.141071 12.611075 2.046212 126.145952 0.33160379E+04 0.11657495E+06 16.530902 15.499514 2.093781 2.298653 0.999950 89.890264 223.815481 0.641317 0.271674 -1.315999 -0.016736 -0.001788 0.054051 0.056611 -0.000834 0.051578 -0.094051 -0.271462 0.195188 -0.180539 -0.002782 0.183321 16.965052 17.091283 1.127940 -0.932469 14.999236 0.573501 18.804637 -0.003248 3 Pr -2.323376 16.490156 7.553022 2.166191 123.217151 0.28134173E+04 0.94417183E+05 16.139559 13.996786 2.729236 2.503906 0.999048 84.914236 202.995807 0.698933 0.261128 -1.336215 0.007439 0.079074 -0.024018 0.082976 -0.085541 -0.157578 0.047582 -0.383014 0.238564 -0.305441 0.076174 0.229267 18.459895 23.361538 4.622498 6.064589 14.519295 3.530740 17.498852 -0.000055 4 Pr 8.822865 1.615725 2.505075 2.046222 126.145492 0.33160220E+04 0.11657425E+06 16.530846 15.499460 2.093758 2.298646 0.999950 89.890375 223.815625 0.641319 0.271673 -1.315999 0.016738 0.001787 0.054052 0.056613 -0.000826 -0.051578 0.094048 -0.271455 0.195196 -0.180538 -0.002778 0.183316 16.964997 17.091217 1.127921 0.932477 14.999184 -0.573498 18.804590 -0.003310 5 Pr 4.713376 6.733360 2.552978 2.166186 123.217311 0.28134204E+04 0.94417315E+05 16.139581 13.996800 2.729212 2.503899 0.999048 84.914206 202.995795 0.698932 0.261128 -1.336215 0.007444 0.079077 0.024017 0.082978 -0.085542 0.157581 -0.047580 -0.383013 0.238560 -0.305442 0.076176 0.229267 18.459925 23.361602 4.622521 -6.064609 14.519311 -3.530744 17.498861 -0.000072 6 Pr 1.786113 11.372521 7.600925 2.046234 126.144134 0.33159753E+04 0.11657218E+06 16.530681 15.499307 2.093784 2.298651 0.999950 89.890481 223.815330 0.641325 0.271672 -1.316001 0.016738 0.001785 -0.054053 0.056613 -0.000823 0.051570 -0.094043 -0.271457 0.195218 -0.180539 -0.002773 0.183311 16.964827 17.091057 1.127933 -0.932448 14.999046 0.573490 18.804379 -0.003264 7 Pr 10.061873 3.023436 12.658978 2.166177 123.217496 0.28134257E+04 0.94417540E+05 16.139600 13.996816 2.729199 2.503895 0.999048 84.914238 202.995943 0.698931 0.261129 -1.336215 -0.007446 -0.079073 0.024017 0.082975 -0.085544 -0.157580 0.047576 -0.383012 0.238555 -0.305441 0.076178 0.229263 18.459947 23.361656 4.622524 6.064619 14.519316 3.530738 17.498870 -0.000040 8 Pr -1.084368 17.897867 17.706925 2.046230 126.143620 0.33159590E+04 0.11657146E+06 16.530640 15.499273 2.093785 2.298653 0.999950 89.890263 223.814632 0.641325 0.271672 -1.316001 -0.016738 -0.001785 -0.054052 0.056613 -0.000828 -0.051576 0.094050 -0.271458 0.195203 -0.180539 -0.002780 0.183319 16.964781 17.091006 1.127920 0.932449 14.998992 -0.573486 18.804345 -0.003284 9 Cu 2.550771 13.040543 13.595602 0.709186 67.577900 0.12827135E+04 0.37533016E+05 15.305735 13.134008 0.187497 1.934333 0.998555 46.294914 125.418672 0.415075 0.504308 -1.068250 -0.047250 0.019301 0.037445 0.063302 0.019258 0.026197 -0.013857 -0.093930 -0.384442 -0.133911 0.018768 0.115143 17.465282 16.790505 4.563876 -0.188484 26.166953 -0.955783 9.438389 0.502038 10 Cu 6.458433 8.018720 16.681974 0.900568 50.921349 0.91456144E+03 0.24294004E+05 12.196790 10.676121 0.780085 2.184473 0.997888 39.983407 99.197532 0.493372 0.467353 -1.102057 0.016596 -0.013233 0.066366 0.069678 0.007922 -0.043649 -0.002442 -0.049298 -0.234764 -0.095570 0.029782 0.065788 14.082489 12.536267 3.428712 0.164316 19.235116 2.270941 10.476084 0.729233 11 Cu -1.849025 16.229845 3.489602 0.709167 67.582017 0.12828076E+04 0.37536457E+05 15.306276 13.134430 0.187517 1.934325 0.998555 46.296614 125.424431 0.415071 0.504304 -1.068252 0.047331 -0.019327 0.037443 0.063370 0.019299 -0.026228 0.013872 -0.094067 -0.384150 -0.133835 0.018662 0.115174 17.465943 16.791071 4.564108 0.188485 26.168058 0.955840 9.438700 0.501977 12 Cu 8.316815 1.738076 6.575974 0.900561 50.922293 0.91458169E+03 0.24294687E+05 12.196952 10.676249 0.780073 2.184464 0.997888 39.983742 99.198789 0.493368 0.467354 -1.102056 -0.016606 0.013235 0.066364 0.069679 0.007926 0.043643 0.002443 -0.049314 -0.234727 -0.095558 0.029767 0.065791 14.082696 12.536440 3.428775 -0.164323 19.235420 -2.270987 10.476228 0.729164 13 Cu 5.187726 6.473049 6.616398 0.709181 67.579477 0.12827488E+04 0.37534319E+05 15.305973 13.134191 0.187507 1.934333 0.998555 46.295434 125.420646 0.415071 0.504309 -1.068249 0.047267 -0.019307 -0.037445 0.063317 0.019268 0.026205 -0.013859 -0.093964 -0.384405 -0.133903 0.018747 0.115156 17.465579 16.790750 4.563984 -0.188488 26.167461 -0.955808 9.438526 0.501995 14 Cu 1.280064 11.494872 3.530026 0.900568 50.920826 0.91455068E+03 0.24293687E+05 12.196837 10.676168 0.780006 2.184454 0.997887 39.982776 99.196430 0.493363 0.467363 -1.102049 -0.016568 0.013225 -0.066364 0.069668 0.007910 -0.043665 -0.002439 -0.049261 -0.234857 -0.095604 0.029822 0.065781 14.082539 12.536339 3.428708 0.164312 19.235156 2.270947 10.476122 0.729112 15 Cu 9.587522 3.283747 16.722398 0.709194 67.577538 0.12827047E+04 0.37532687E+05 15.305666 13.133950 0.187511 1.934339 0.998555 46.294830 125.418230 0.415076 0.504307 -1.068251 -0.047264 0.019306 -0.037440 0.063312 0.019265 -0.026201 0.013862 -0.093955 -0.384332 -0.133879 0.018740 0.115139 17.465202 16.790421 4.563859 0.188486 26.166834 0.955787 9.438351 0.502056 16 Cu -0.578318 17.775516 13.636026 0.900554 50.922387 0.91458492E+03 0.24294818E+05 12.197038 10.676329 0.780016 2.184448 0.997888 39.983566 99.198761 0.493362 0.467360 -1.102052 0.016590 -0.013231 -0.066363 0.069673 0.007921 0.043654 0.002441 -0.049299 -0.234771 -0.095576 0.029787 0.065789 14.082786 12.536536 3.428795 -0.164326 19.235524 -2.271006 10.476299 0.729244 17 H 1.574213 6.312647 13.756287 0.132483 1.048405 0.76097061E+01 0.74794872E+02 1.796061 1.683045 -1.271952 2.294974 0.994153 3.634543 10.646668 0.446424 1.395902 -0.684262 0.013538 -0.029376 -0.024061 0.040313 -0.001288 -0.009817 0.003973 -0.009901 0.003884 -0.012652 0.001907 0.010745 1.857561 1.715125 -0.254660 -0.249649 2.227098 0.375067 1.630461 0.000019 18 H -0.115740 9.850461 16.248427 0.144905 0.807557 0.56764520E+01 0.51890105E+02 1.516426 1.460372 -0.920967 2.474399 0.998450 3.321576 9.406455 0.475573 1.408904 -0.682165 -0.012916 0.031177 0.026700 0.043031 -0.001815 -0.007810 0.006263 -0.006680 -0.013849 -0.011741 0.000648 0.011093 1.542774 1.422651 -0.185577 -0.205771 1.738092 0.285657 1.467578 -0.000003 19 H -0.474811 8.474753 1.580578 0.125706 0.987305 0.71736725E+01 0.69685397E+02 1.739149 1.644488 -1.294045 2.279955 0.994009 3.701442 10.885260 0.446020 1.413681 -0.680057 0.020901 -0.025054 0.023932 0.040463 -0.006747 0.006360 -0.006185 0.004828 -0.006552 -0.007953 -0.005306 0.013260 1.791439 1.727338 -0.178398 0.351452 1.664208 -0.394523 1.982772 -0.000311 20 H 7.439312 14.691783 16.410123 0.125103 0.980950 0.71187749E+01 0.68798511E+02 1.714680 1.624384 -1.125288 2.358321 0.995621 3.608619 10.474842 0.455962 1.389964 -0.685133 -0.009522 0.026841 0.027433 0.039544 -0.002909 -0.007332 0.004794 -0.010818 -0.001451 -0.010538 -0.000330 0.010868 1.750949 1.633758 -0.234810 -0.194152 2.101764 0.254283 1.517325 -0.000004 21 H 9.018584 11.177385 13.835114 0.122993 1.255886 0.10048544E+02 0.10521627E+03 1.987410 1.907528 -1.285458 2.279971 0.994074 3.753300 11.119099 0.430781 1.357907 -0.693309 0.015322 -0.027063 -0.019595 0.036758 -0.001954 -0.010424 0.007263 -0.008671 -0.021478 -0.015847 0.002082 0.013765 1.998836 1.852092 -0.177299 -0.252549 2.309506 0.319822 1.834911 -0.000061 22 H 2.295036 3.444149 3.650287 0.132485 1.048405 0.76097058E+01 0.74794845E+02 1.796058 1.683043 -1.271956 2.294972 0.994153 3.634540 10.646646 0.446425 1.395898 -0.684263 -0.013538 0.029376 -0.024060 0.040313 -0.001288 0.009817 -0.003972 -0.009901 0.003884 -0.012652 0.001907 0.010745 1.857558 1.715122 -0.254659 0.249648 2.227094 -0.375067 1.630458 0.000013 23 H 0.817485 19.419927 6.142427 0.144906 0.807562 0.56764985E+01 0.51890641E+02 1.516431 1.460378 -0.920970 2.474396 0.998450 3.321591 9.406510 0.475572 1.408903 -0.682165 0.012915 -0.031177 0.026699 0.043031 -0.001815 0.007810 -0.006263 -0.006680 -0.013850 -0.011741 0.000648 0.011093 1.542780 1.422657 -0.185577 0.205772 1.738099 -0.285658 1.467583 -0.000004 24 H 4.344059 1.282043 11.686578 0.125709 0.987309 0.71737132E+01 0.69685902E+02 1.739153 1.644493 -1.294055 2.279950 0.994009 3.701455 10.885312 0.446020 1.413680 -0.680057 -0.020901 0.025054 0.023932 0.040463 -0.006747 -0.006359 0.006185 0.004828 -0.006552 -0.007953 -0.005306 0.013260 1.791444 1.727342 -0.178398 -0.351453 1.664212 0.394524 1.982778 -0.000306 25 H 4.168434 14.578605 6.304123 0.125102 0.980948 0.71187628E+01 0.68798369E+02 1.714679 1.624384 -1.125289 2.358321 0.995621 3.608617 10.474836 0.455962 1.389965 -0.685133 0.009522 -0.026841 0.027433 0.039544 -0.002909 0.007332 -0.004794 -0.010818 -0.001451 -0.010538 -0.000329 0.010868 1.750948 1.633757 -0.234809 0.194151 2.101763 -0.254283 1.517324 -0.000006 26 H 2.589161 18.093003 3.729114 0.122992 1.255892 0.10048593E+02 0.10521684E+03 1.987410 1.907529 -1.285461 2.279968 0.994074 3.753300 11.119077 0.430782 1.357901 -0.693310 -0.015322 0.027063 -0.019595 0.036758 -0.001954 0.010424 -0.007263 -0.008671 -0.021477 -0.015847 0.002082 0.013765 1.998836 1.852093 -0.177300 0.252550 2.309505 -0.319822 1.834912 -0.000070 27 H 6.164284 13.200945 6.455713 0.132484 1.048404 0.76097050E+01 0.74794856E+02 1.796060 1.683044 -1.271954 2.294973 0.994153 3.634545 10.646672 0.446424 1.395901 -0.684262 -0.013538 0.029376 0.024060 0.040313 -0.001288 -0.009817 0.003973 -0.009901 0.003884 -0.012652 0.001907 0.010745 1.857560 1.715124 -0.254659 -0.249649 2.227096 0.375067 1.630460 0.000014 28 H 7.854237 9.663131 3.963573 0.144908 0.807553 0.56764175E+01 0.51889715E+02 1.516421 1.460368 -0.920969 2.474399 0.998450 3.321566 9.406423 0.475573 1.408905 -0.682165 0.012915 -0.031177 -0.026700 0.043032 -0.001815 -0.007810 0.006263 -0.006680 -0.013849 -0.011741 0.000648 0.011093 1.542769 1.422647 -0.185576 -0.205770 1.738087 0.285655 1.467574 -0.000007 29 H 8.213308 11.038839 18.631422 0.125706 0.987310 0.71737146E+01 0.69685917E+02 1.739155 1.644494 -1.294050 2.279952 0.994009 3.701453 10.885305 0.446019 1.413681 -0.680057 -0.020901 0.025054 -0.023932 0.040463 -0.006746 0.006360 -0.006185 0.004828 -0.006553 -0.007954 -0.005306 0.013260 1.791446 1.727343 -0.178399 0.351454 1.664214 -0.394525 1.982780 -0.000310 30 H 0.299185 4.821809 3.801877 0.125103 0.980949 0.71187699E+01 0.68798447E+02 1.714679 1.624383 -1.125285 2.358323 0.995621 3.608617 10.474833 0.455962 1.389964 -0.685133 0.009522 -0.026841 -0.027433 0.039544 -0.002909 -0.007331 0.004794 -0.010818 -0.001451 -0.010538 -0.000330 0.010868 1.750948 1.633757 -0.234810 -0.194152 2.101762 0.254283 1.517324 -0.000007 31 H -1.280087 8.336207 6.376886 0.122994 1.255895 0.10048639E+02 0.10521755E+03 1.987422 1.907539 -1.285455 2.279971 0.994074 3.753310 11.119153 0.430779 1.357910 -0.693308 -0.015322 0.027063 0.019595 0.036758 -0.001954 -0.010424 0.007263 -0.008671 -0.021479 -0.015847 0.002082 0.013765 1.998849 1.852103 -0.177300 -0.252552 2.309522 0.319825 1.834922 -0.000067 32 H 5.443461 16.069443 16.561713 0.132486 1.048403 0.76096919E+01 0.74794682E+02 1.796056 1.683042 -1.271954 2.294974 0.994153 3.634539 10.646645 0.446425 1.395899 -0.684263 0.013538 -0.029376 0.024061 0.040313 -0.001288 0.009817 -0.003973 -0.009901 0.003884 -0.012652 0.001907 0.010745 1.857556 1.715121 -0.254658 0.249648 2.227091 -0.375066 1.630457 0.000015 33 H 6.921012 0.093665 14.069573 0.144907 0.807554 0.56764297E+01 0.51889860E+02 1.516423 1.460370 -0.920971 2.474398 0.998450 3.321572 9.406446 0.475573 1.408906 -0.682165 -0.012915 0.031177 -0.026700 0.043032 -0.001815 0.007810 -0.006263 -0.006680 -0.013850 -0.011741 0.000648 0.011093 1.542771 1.422649 -0.185576 0.205771 1.738089 -0.285656 1.467576 -0.000001 34 H 3.394438 18.231549 8.525422 0.125710 0.987318 0.71737952E+01 0.69686878E+02 1.739161 1.644499 -1.294051 2.279950 0.994009 3.701473 10.885369 0.446020 1.413675 -0.680058 0.020902 -0.025053 -0.023931 0.040463 -0.006746 -0.006360 0.006185 0.004828 -0.006553 -0.007954 -0.005306 0.013260 1.791452 1.727350 -0.178400 -0.351456 1.664219 0.394527 1.982787 -0.000308 35 H 3.570063 4.934987 13.907877 0.125104 0.980944 0.71187231E+01 0.68797878E+02 1.714673 1.624378 -1.125281 2.358326 0.995621 3.608604 10.474785 0.455963 1.389964 -0.685133 -0.009522 0.026841 -0.027433 0.039544 -0.002909 0.007331 -0.004794 -0.010818 -0.001450 -0.010538 -0.000330 0.010868 1.750942 1.633752 -0.234809 0.194150 2.101755 -0.254282 1.517319 -0.000002 36 H 5.149336 1.420589 16.482886 0.122993 1.255902 0.10048699E+02 0.10521822E+03 1.987419 1.907537 -1.285466 2.279965 0.994074 3.753317 11.119137 0.430782 1.357898 -0.693311 0.015322 -0.027063 0.019595 0.036757 -0.001954 0.010424 -0.007263 -0.008671 -0.021477 -0.015847 0.002082 0.013765 1.998845 1.852101 -0.177301 0.252552 2.309516 -0.319824 1.834919 -0.000062 37 C 1.339541 9.337254 14.936668 -0.004850 38.570220 0.43787338E+03 0.10236230E+05 9.914546 6.955866 0.012221 2.014801 0.998848 26.911709 75.292201 0.632309 0.414367 -1.073489 -0.007163 -0.039729 0.018547 0.044426 -0.008754 0.033393 -0.004118 0.019957 0.075587 -0.029227 -0.019206 0.048432 12.335125 11.582349 2.578419 -4.144961 17.719323 0.373614 7.703703 0.002388 38 C 1.862429 8.265958 14.204994 -0.047724 39.696155 0.45186863E+03 0.10661051E+05 10.110417 7.083402 0.052955 2.023253 0.998995 27.548795 77.768780 0.623470 0.416392 -1.070749 -0.023195 -0.014795 0.032886 0.042876 0.004696 0.006430 0.007073 -0.002599 0.073057 -0.017070 -0.009940 0.027011 12.403383 14.714471 1.624374 -4.822501 14.847614 1.239403 7.648065 0.001965 39 C 1.256874 7.011234 14.279778 -0.128225 37.095050 0.45663922E+03 0.10941612E+05 9.874066 7.264151 -0.078200 1.945249 0.999351 30.307932 89.917899 0.589889 0.433339 -1.046590 0.006666 0.013918 0.025177 0.029530 -0.018765 0.012776 0.006457 -0.004988 0.068612 -0.033778 0.006895 0.026883 11.657933 12.880576 3.587160 -4.165714 14.632251 0.130444 7.460972 0.000786 40 C 0.181626 6.802438 15.134746 -0.066580 42.554041 0.47019554E+03 0.11241888E+05 10.686499 7.277576 -0.039328 1.987603 0.999139 28.279620 81.249349 0.606484 0.422402 -1.063348 0.037197 0.029900 0.008261 0.048434 0.000005 0.008780 0.005402 0.014304 0.048173 -0.016249 -0.004237 0.020485 13.522906 12.553583 2.896433 -4.467048 19.707162 1.285185 8.307973 0.003049 41 C -0.339995 7.865929 15.878547 0.025553 39.264046 0.45317431E+03 0.10726750E+05 10.141626 7.177108 -0.191317 1.943870 0.998820 27.390549 78.092607 0.607069 0.426251 -1.061807 0.044436 0.007296 0.001987 0.045074 -0.014077 0.045402 -0.012451 0.015493 0.054187 -0.038566 -0.020764 0.059330 12.471675 14.121612 1.617629 -5.401086 14.601437 1.444038 8.691974 0.014866 42 C 0.236851 9.136264 15.767381 -0.129201 34.442518 0.44737750E+03 0.10613211E+05 9.321056 7.154226 0.172225 2.041804 0.998869 29.183081 84.792784 0.601798 0.429025 -1.054323 0.019383 -0.016375 0.016465 0.030248 -0.021301 0.021076 0.006349 0.008958 0.053559 -0.037086 0.005667 0.031420 10.847522 11.869320 3.278916 -4.147585 13.152398 -0.144618 7.520847 0.002230 43 C 1.879756 10.732476 14.789120 0.662169 20.679761 0.23635181E+03 0.48797328E+04 7.271176 5.659133 -0.424806 1.940947 0.997724 22.179450 64.301869 0.583844 0.508127 -0.990052 0.020504 0.061544 0.006832 0.065228 -0.072403 -0.011068 -0.000671 0.163712 -0.153232 -0.084374 -0.050996 0.135370 8.361735 5.302417 2.406675 0.004659 12.278828 -0.624640 7.503960 0.000362 44 C 3.179938 8.359623 13.483425 0.609466 23.024314 0.26360327E+03 0.55705507E+04 7.614355 5.872201 -0.285235 1.953100 0.999313 23.262353 67.344987 0.590849 0.490549 -1.002809 0.030049 -0.010221 -0.011919 0.033904 -0.028578 0.073744 -0.049822 -0.179572 0.033465 -0.133108 0.006524 0.126585 8.644817 11.493344 0.868527 -2.267339 6.901825 1.966043 7.539283 -0.000273 45 C -0.316690 5.411119 15.336866 0.647851 22.673366 0.24183216E+03 0.50261573E+04 7.715657 5.723300 -0.345775 1.957583 0.998660 22.571187 65.851184 0.580195 0.507938 -0.989241 -0.007065 -0.065254 0.000757 0.065640 -0.054753 0.008620 0.008063 0.181052 -0.172600 -0.081333 -0.053427 0.134760 9.148739 6.156682 2.541691 -1.690101 13.731755 1.179482 7.557780 0.000453 46 C 9.331598 7.690307 16.731494 0.582250 22.456689 0.25979733E+03 0.54510219E+04 7.412085 5.786911 -0.235551 1.980957 0.998914 22.814967 65.063569 0.603911 0.483382 -1.010046 -0.061369 -0.021012 0.007242 0.065270 -0.002975 -0.006395 -0.003766 -0.172877 -0.243588 -0.082402 -0.044749 0.127152 8.413414 10.733245 0.345137 -1.309338 4.751425 0.837427 9.755573 0.001327 47 C -0.246094 10.008521 0.280947 0.029905 37.111924 0.46265992E+03 0.11065125E+05 9.936960 7.370938 -0.384968 1.891502 0.997883 27.682225 80.682759 0.581563 0.440367 -1.047769 -0.043283 -0.004328 -0.005924 0.043901 -0.023345 -0.034202 0.042699 -0.053428 0.020735 -0.050606 -0.023345 0.073952 11.725595 14.855173 2.301068 2.270970 8.810900 -3.362093 11.510712 0.070011 48 C -0.902790 10.775406 19.524792 -0.019176 37.136863 0.44994336E+03 0.10638085E+05 9.786651 7.144554 0.006906 2.022430 0.998623 27.257754 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0.631260 22.753374 0.25583782E+03 0.53896092E+04 7.638801 5.856948 -0.388906 1.930214 0.998575 23.212074 68.056151 0.578235 0.502816 -0.992304 0.055078 0.021550 -0.013779 0.060727 -0.028446 0.021742 0.110661 -0.007394 0.198457 -0.117874 -0.021080 0.138954 8.663737 10.086213 0.563337 -0.672987 7.931517 -3.560074 7.973481 -0.000309 52 C -1.581470 13.142404 14.263608 0.013800 39.050129 0.46103392E+03 0.10977318E+05 10.187912 7.278756 -0.168915 1.954291 0.998819 27.609244 79.361437 0.596939 0.430936 -1.057219 -0.029722 -0.014399 0.027035 0.042681 -0.007701 0.039227 -0.020653 -0.000305 0.109389 -0.039276 -0.023545 0.062822 12.378124 14.323537 2.591078 -5.085213 14.601478 0.065820 8.209358 0.011846 53 C -2.079731 14.209798 15.017516 -0.043907 41.463395 0.46306878E+03 0.11024724E+05 10.543369 7.238066 -0.034457 1.998261 0.998725 27.826820 79.671272 0.606391 0.424259 -1.062624 -0.014824 -0.039214 0.019673 0.046309 -0.003970 0.014283 -0.002666 0.002460 0.085075 -0.019659 -0.013444 0.033104 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9.001620 1.418833 16.713101 -0.545557 37.725335 0.62486810E+03 0.15733320E+05 9.225651 7.936767 -0.088531 2.002873 0.996446 29.235429 80.915711 0.643493 0.378033 -1.114630 -0.025700 0.010832 -0.033089 0.043274 -0.047247 -0.003231 0.032374 0.035011 -0.019093 -0.059607 -0.001226 0.060833 10.156198 6.386364 0.227163 0.498733 13.930123 3.787474 10.152106 0.022553 199 O -2.965165 18.858326 16.329881 -0.590040 39.954376 0.65749371E+03 0.16687634E+05 9.471762 8.122964 0.068200 2.050566 0.994925 29.390726 80.418841 0.641260 0.376330 -1.121181 -0.070339 0.033381 -0.096331 0.123860 0.026156 -0.068477 -0.015355 -0.064346 -0.110228 -0.094896 0.017403 0.077493 10.385743 14.571763 2.745645 -1.572510 10.015384 -1.824775 6.570081 0.000864 200 O 7.276498 17.408075 17.845579 -0.650766 34.995758 0.57177804E+03 0.14019530E+05 8.486036 7.434390 0.453019 2.156488 0.998283 29.841620 80.356841 0.689137 0.362489 -1.131294 -0.125318 -0.055085 -0.036718 0.141729 -0.039239 -0.031528 -0.028682 -0.116304 0.081119 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0.373670 -1.122419 0.024058 -0.024739 -0.083806 0.090633 0.000868 -0.022633 0.006001 -0.022459 -0.255067 -0.089528 0.035528 0.054000 10.816163 17.998682 0.042823 -2.255103 7.588552 -0.725210 6.861255 0.094816 204 O 2.348246 17.521254 12.366106 -0.473399 29.220750 0.44522872E+03 0.10201778E+05 7.459334 6.510321 0.730202 2.298568 0.998582 26.294553 67.298103 0.748791 0.356987 -1.141532 -0.029721 -0.018142 -0.006457 0.035414 -0.012091 -0.006620 0.002068 -0.176432 0.101195 -0.106205 0.033866 0.072339 8.122014 5.309337 -0.186545 0.589669 5.379187 -2.036036 13.677517 0.018244 205 O 8.555371 1.480496 8.764530 -0.567685 39.614230 0.63317851E+03 0.15954061E+05 9.424745 7.957949 0.063886 2.036849 0.996722 29.650894 81.405682 0.648117 0.375066 -1.119716 -0.016150 -0.007502 0.060381 0.062952 0.007827 0.009801 -0.013807 -0.153971 0.083362 -0.092201 0.024238 0.067964 10.410523 7.365379 1.775085 -1.578303 9.981568 -4.833469 13.884620 0.095199 206 O 5.882092 19.118442 9.860626 -0.467984 32.568291 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0.048102 -0.012164 0.022369 0.025978 0.095135 0.080195 -0.071103 0.017383 0.053720 9.763863 7.534786 3.300488 2.964065 12.073801 4.019315 9.683003 0.039870 212 O 5.454449 6.629157 14.489983 -0.726346 49.024552 0.83532649E+03 0.22548252E+05 10.813538 9.160439 -0.058047 1.964215 0.997544 32.593570 92.500936 0.602340 0.376710 -1.118932 -0.074148 -0.063366 0.101168 0.140527 -0.051147 -0.000098 -0.050228 0.111627 -0.141312 -0.097342 -0.004354 0.101695 11.631447 8.076088 0.303929 1.227028 16.114461 -4.726864 10.703791 0.001671 213 O 1.777350 3.489030 12.509813 -0.641753 31.293094 0.52398733E+03 0.12543595E+05 7.780430 7.042399 0.734446 2.250384 0.998758 29.167971 77.067758 0.720864 0.354937 -1.139697 0.119170 -0.003625 0.007904 0.119487 -0.045905 -0.045002 0.001726 -0.125810 0.181598 -0.118209 0.040116 0.078093 8.015118 7.388063 -0.839995 1.092068 6.944439 -1.507670 9.712852 -0.000046 214 O 1.062879 2.132640 14.095849 -0.640846 41.748115 0.69688812E+03 0.17909666E+05 9.683392 8.298666 0.197774 2.078021 0.996076 30.040947 82.156704 0.643127 0.370582 -1.127829 0.060002 -0.030731 0.051849 0.085047 0.027905 -0.082810 -0.003265 -0.079909 -0.137225 -0.116811 0.034345 0.082466 10.862881 16.503573 2.414389 -1.478700 9.558497 -1.094522 6.526572 0.001542 215 O -0.135650 19.365874 16.029127 -0.751389 52.702163 0.89290314E+03 0.24581681E+05 11.452532 9.542200 -0.246792 1.889272 0.998167 33.850615 97.982117 0.581802 0.382405 -1.111376 0.023534 0.073326 -0.122067 0.144329 -0.028930 -0.018785 -0.050009 0.149010 -0.184359 -0.108513 -0.002690 0.111202 12.614744 10.167660 4.043912 -3.572172 14.554721 -5.278676 13.121851 0.000748 216 O 3.112424 0.115130 13.801966 -0.464289 35.483413 0.56141415E+03 0.13650002E+05 8.681221 7.409473 0.075692 2.104151 0.994357 26.568709 70.353479 0.686964 0.366710 -1.132372 0.010762 0.010312 -0.015436 0.021457 -0.042811 0.006785 0.025482 0.055438 0.066047 -0.069235 0.026558 0.042677 9.622031 5.932323 0.281048 0.094243 11.497202 3.695870 11.436567 0.040301 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.979210 The total net atomic charge of the unit cell is 0.000002 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= 204786 The rms potential error without charges in kcal/mol is= 25.50277 The rms potential error with partial charges in kcal/mol is= 4.34620 The RRMSE value at monopole order= 0.17042 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.33487 The RRMSE value at monopole order with cloud penetration is= 0.16998 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78431 The RRMSE value at dipole order= 0.03075 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76919 The RRMSE value at dipole order with cloud penetration= 0.03016 ****************************************************** 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.