190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.165000 0.000000 0.000000 }, { -7.582500 13.133275 0.000000 }, { 0.000000 0.000000 15.713000 }] Er 7.582500 4.377846 11.784750 1.826109 Er 0.000000 8.755429 11.784750 1.826110 Er 0.000000 8.755429 3.928250 1.826111 Er 7.582500 4.377846 3.928250 1.826110 Fe 7.582500 0.000000 0.000000 0.993443 Fe 3.791250 6.566637 0.000000 0.993390 Fe -3.791250 6.566637 0.000000 0.993493 Fe 7.582500 0.000000 7.856500 0.993474 Fe -3.791250 6.566637 7.856500 0.993381 Fe 3.791250 6.566637 7.856500 0.993403 H 3.946691 0.742030 13.286913 0.127663 H 6.251771 9.344325 13.286913 0.127666 H 12.549038 3.046920 13.286913 0.127661 H 3.635809 12.391245 13.286913 0.127663 H 1.330729 3.788950 13.286913 0.127666 H -4.966538 10.086355 13.286913 0.127661 H -3.635809 12.391245 10.282587 0.127663 H -1.330729 3.788950 10.282587 0.127665 H 4.966538 10.086355 10.282587 0.127662 H 11.218309 0.742030 10.282587 0.127663 H 8.913229 9.344325 10.282587 0.127665 H 2.615962 3.046920 10.282587 0.127662 H 3.635809 12.391245 2.426087 0.127663 H 1.330729 3.788950 2.426087 0.127666 H -4.966538 10.086355 2.426087 0.127661 H 3.946691 0.742030 2.426087 0.127664 H 6.251771 9.344325 2.426087 0.127666 H 12.549038 3.046920 2.426087 0.127661 H 11.218309 0.742030 5.430413 0.127663 H 8.913229 9.344325 5.430413 0.127665 H 2.615962 3.046920 5.430413 0.127662 H -3.635809 12.391245 5.430413 0.127663 H -1.330729 3.788950 5.430413 0.127665 H 4.966538 10.086355 5.430413 0.127662 H 2.273613 1.312671 11.784750 0.095237 H 7.582500 10.507933 11.784750 0.095240 H 12.891387 1.312671 11.784750 0.095237 H 5.308887 11.820604 11.784750 0.095237 H 0.000000 2.625342 11.784750 0.095240 H -5.308887 11.820604 11.784750 0.095237 H 5.308887 11.820604 3.928250 0.095237 H 0.000000 2.625342 3.928250 0.095240 H -5.308887 11.820604 3.928250 0.095237 H 2.273613 1.312671 3.928250 0.095237 H 7.582500 10.507933 3.928250 0.095240 H 12.891387 1.312671 3.928250 0.095237 C 4.071044 1.430214 12.674106 -0.135211 C 5.248607 2.132844 12.626967 0.147755 C 6.420861 1.838659 13.524179 0.586906 C 6.785579 8.892541 12.674106 -0.135216 C 6.805294 7.521427 12.626967 0.147751 C 5.964394 6.653317 13.524179 0.586886 C 11.890876 2.810521 12.674106 -0.135208 C 10.693600 3.479005 12.626967 0.147751 C 10.362245 4.641299 13.524179 0.586915 C 3.511456 11.703061 12.674106 -0.135213 C 2.333893 11.000431 12.626967 0.147755 C 1.161639 11.294616 13.524179 0.586906 C 0.796921 4.240734 12.674106 -0.135214 C 0.777206 5.611848 12.626967 0.147747 C 1.618105 6.479958 13.524179 0.586887 C -4.308376 10.322754 12.674106 -0.135205 C -3.111100 9.654270 12.626967 0.147752 C -2.779744 8.491976 13.524179 0.586916 C -3.511456 11.703061 10.895394 -0.135219 C -2.333894 11.000431 10.942533 0.147752 C -1.161639 11.294616 10.045321 0.586907 C -0.796921 4.240734 10.895394 -0.135207 C -0.777206 5.611848 10.942533 0.147750 C -1.618106 6.479958 10.045321 0.586900 C 4.308376 10.322754 10.895394 -0.135214 C 3.111100 9.654270 10.942533 0.147746 C 2.779745 8.491976 10.045321 0.586906 C 11.093956 1.430214 10.895394 -0.135219 C 9.916393 2.132844 10.942533 0.147756 C 8.744139 1.838659 10.045321 0.586907 C 8.379421 8.892541 10.895394 -0.135210 C 8.359706 7.521427 10.942533 0.147751 C 9.200605 6.653317 10.045321 0.586900 C 3.274124 2.810521 10.895394 -0.135212 C 4.471400 3.479005 10.942533 0.147742 C 4.802756 4.641299 10.045321 0.586907 C 3.511456 11.703061 3.038894 -0.135209 C 2.333893 11.000431 3.086033 0.147750 C 1.161639 11.294616 2.188821 0.586909 C 0.796921 4.240734 3.038894 -0.135213 C 0.777206 5.611848 3.086033 0.147744 C 1.618105 6.479958 2.188821 0.586889 C -4.308376 10.322754 3.038894 -0.135206 C -3.111100 9.654270 3.086033 0.147746 C -2.779744 8.491976 2.188821 0.586915 C 4.071044 1.430214 3.038894 -0.135215 C 5.248607 2.132844 3.086033 0.147754 C 6.420861 1.838659 2.188821 0.586906 C 6.785579 8.892541 3.038894 -0.135217 C 6.805294 7.521427 3.086033 0.147748 C 5.964394 6.653317 2.188821 0.586887 C 11.890876 2.810521 3.038894 -0.135207 C 10.693600 3.479005 3.086033 0.147746 C 10.362245 4.641299 2.188821 0.586917 C 11.093956 1.430214 4.817606 -0.135216 C 9.916393 2.132844 4.770467 0.147756 C 8.744139 1.838659 5.667679 0.586906 C 8.379421 8.892541 4.817606 -0.135208 C 8.359706 7.521427 4.770467 0.147750 C 9.200605 6.653317 5.667679 0.586900 C 3.274124 2.810521 4.817606 -0.135212 C 4.471400 3.479005 4.770467 0.147746 C 4.802756 4.641299 5.667679 0.586906 C -3.511456 11.703061 4.817606 -0.135214 C -2.333894 11.000431 4.770467 0.147753 C -1.161639 11.294616 5.667679 0.586908 C -0.796921 4.240734 4.817606 -0.135205 C -0.777206 5.611848 4.770467 0.147748 C -1.618106 6.479958 5.667679 0.586900 C 4.308376 10.322754 4.817606 -0.135210 C 3.111100 9.654270 4.770467 0.147741 C 2.779745 8.491976 5.667679 0.586908 C 3.078874 1.777589 11.784750 -0.043716 C 7.582500 9.578097 11.784750 -0.043711 C 12.086126 1.777589 11.784750 -0.043719 C 4.503626 11.355686 11.784750 -0.043718 C 0.000000 3.555178 11.784750 -0.043711 C -4.503626 11.355686 11.784750 -0.043718 C 4.503626 11.355686 3.928250 -0.043717 C 0.000000 3.555178 3.928250 -0.043712 C -4.503626 11.355686 3.928250 -0.043717 C 3.078874 1.777589 3.928250 -0.043717 C 7.582500 9.578097 3.928250 -0.043713 C 12.086126 1.777589 3.928250 -0.043718 N 5.449164 3.146076 11.784750 -0.332763 N 7.582500 6.841123 11.784750 -0.332714 N 9.715836 3.146076 11.784750 -0.332765 N 2.133336 9.987199 11.784750 -0.332762 N 0.000000 6.292152 11.784750 -0.332714 N -2.133336 9.987199 11.784750 -0.332765 N 2.133336 9.987199 3.928250 -0.332757 N 0.000000 6.292152 3.928250 -0.332709 N -2.133336 9.987199 3.928250 -0.332762 N 5.449164 3.146076 3.928250 -0.332761 N 7.582500 6.841123 3.928250 -0.332710 N 9.715836 3.146076 3.928250 -0.332762 O 7.422509 2.622715 13.442471 -0.606716 O 6.320014 0.852350 14.279974 -0.532514 O 6.142583 5.393836 13.442471 -0.606654 O 5.160650 7.233808 14.279974 -0.532502 O 9.182408 5.116724 13.442471 -0.606689 O 11.266837 5.047118 14.279974 -0.532526 O 0.159991 10.510560 13.442471 -0.606716 O 1.262486 12.280925 14.279974 -0.532514 O 1.439917 7.739439 13.442471 -0.606656 O 2.421851 5.899467 14.279974 -0.532504 O -1.599908 8.016551 13.442471 -0.606689 O -3.684337 8.086157 14.279974 -0.532528 O -0.159991 10.510560 10.127029 -0.606718 O -1.262486 12.280925 9.289526 -0.532516 O -1.439917 7.739439 10.127029 -0.606666 O -2.421851 5.899467 9.289526 -0.532513 O 1.599907 8.016551 10.127029 -0.606678 O 3.684337 8.086157 9.289526 -0.532514 O 7.742491 2.622715 10.127029 -0.606716 O 8.844986 0.852350 9.289526 -0.532516 O 9.022417 5.393836 10.127029 -0.606668 O 10.004351 7.233808 9.289526 -0.532513 O 5.982593 5.116724 10.127029 -0.606680 O 3.898163 5.047118 9.289526 -0.532516 O 0.159991 10.510560 2.270528 -0.606719 O 1.262486 12.280925 1.433026 -0.532518 O 1.439917 7.739439 2.270528 -0.606658 O 2.421851 5.899467 1.433026 -0.532506 O -1.599908 8.016551 2.270528 -0.606690 O -3.684337 8.086157 1.433026 -0.532528 O 7.422509 2.622715 2.270528 -0.606716 O 6.320014 0.852350 1.433026 -0.532514 O 6.142583 5.393836 2.270528 -0.606656 O 5.160650 7.233808 1.433026 -0.532504 O 9.182408 5.116724 2.270528 -0.606693 O 11.266837 5.047118 1.433026 -0.532529 O 7.742491 2.622715 5.585971 -0.606715 O 8.844986 0.852350 6.423474 -0.532515 O 9.022417 5.393836 5.585971 -0.606668 O 10.004351 7.233808 6.423474 -0.532513 O 5.982593 5.116724 5.585971 -0.606679 O 3.898163 5.047118 6.423474 -0.532515 O -0.159991 10.510560 5.585971 -0.606718 O -1.262486 12.280925 6.423474 -0.532518 O -1.439917 7.739439 5.585971 -0.606668 O -2.421851 5.899467 6.423474 -0.532514 O 1.599907 8.016551 5.585971 -0.606680 O 3.684337 8.086157 6.423474 -0.532517 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 7.582500 4.377846 11.784750 1.826109 153.880001 0.36753583E+04 0.13059640E+06 19.852742 17.344263 2.721901 2.554342 0.999607 75.425514 179.765867 0.561605 0.306933 -1.295779 -0.000002 -0.000276 -0.000001 0.000276 0.000001 0.000002 -0.000002 -0.000023 0.635849 -0.105986 -0.105963 0.211950 21.874170 24.485265 -0.000028 0.000097 24.485811 0.000042 16.651434 0.000319 2 Er 0.000000 8.755429 11.784750 1.826110 153.880070 0.36753606E+04 0.13059648E+06 19.852732 17.344256 2.721905 2.554344 0.999607 75.425475 179.765693 0.561606 0.306932 -1.295779 0.000001 0.000276 -0.000000 0.000276 0.000001 -0.000002 0.000001 -0.000024 0.635849 -0.105987 -0.105963 0.211950 21.874158 24.485253 -0.000026 -0.000104 24.485796 -0.000042 16.651424 0.000319 3 Er 0.000000 8.755429 3.928250 1.826111 153.880067 0.36753612E+04 0.13059650E+06 19.852726 17.344252 2.721907 2.554344 0.999607 75.425451 179.765596 0.561607 0.306932 -1.295780 0.000001 0.000276 0.000001 0.000276 0.000001 0.000002 -0.000002 -0.000023 0.635851 -0.105987 -0.105964 0.211950 21.874150 24.485239 -0.000032 0.000099 24.485784 0.000041 16.651425 0.000319 4 Er 7.582500 4.377846 3.928250 1.826110 153.880037 0.36753607E+04 0.13059649E+06 19.852733 17.344259 2.721905 2.554343 0.999607 75.425490 179.765752 0.561606 0.306932 -1.295779 -0.000001 -0.000276 -0.000000 0.000276 0.000001 -0.000002 0.000002 -0.000022 0.635850 -0.105986 -0.105964 0.211950 21.874157 24.485256 -0.000021 -0.000104 24.485786 -0.000040 16.651429 0.000319 5 Fe 7.582500 0.000000 0.000000 0.993443 170.839434 0.32195541E+04 0.11675412E+06 23.994361 17.964548 0.060217 1.830557 0.999248 52.144852 149.511132 0.449326 0.375896 -1.167626 0.000000 -0.000001 0.000000 0.000001 -0.174547 -0.000006 -0.000010 0.368026 0.385403 -0.317862 0.128468 0.189394 30.719261 18.615231 -11.263551 0.000008 29.998775 -0.000010 43.543778 3.847528 6 Fe 3.791250 6.566637 0.000000 0.993390 170.852467 0.32198322E+04 0.11676700E+06 23.995697 17.965459 0.060155 1.830529 0.999248 52.146467 149.518709 0.449308 0.375902 -1.167619 -0.000000 0.000000 0.000000 0.000001 0.246656 0.000004 -0.000008 0.118312 0.385446 -0.317891 0.128482 0.189409 30.721032 36.909424 0.702527 -0.000008 11.707183 0.000001 43.546488 3.847481 7 Fe -3.791250 6.566637 0.000000 0.993493 170.841521 0.32195836E+04 0.11675561E+06 23.994660 17.964724 0.060210 1.830558 0.999248 52.144816 149.511948 0.449320 0.375900 -1.167621 -0.000001 0.000000 0.000001 0.000001 -0.072045 0.000036 -0.000002 -0.486389 0.385471 -0.317887 0.128490 0.189397 30.719653 17.398571 10.561088 -0.000009 31.215917 -0.000012 43.544472 3.847568 8 Fe 7.582500 0.000000 7.856500 0.993474 170.839893 0.32195601E+04 0.11675453E+06 23.994531 17.964671 0.060214 1.830561 0.999248 52.144587 149.511066 0.449320 0.375901 -1.167621 -0.000000 -0.000000 -0.000000 0.000001 0.174539 0.000014 -0.000021 0.368062 0.385424 -0.317874 0.128475 0.189399 30.719457 18.615328 11.263593 0.000007 29.998947 0.000016 43.544096 3.847548 9 Fe -3.791250 6.566637 7.856500 0.993381 170.846265 0.32197196E+04 0.11676169E+06 23.994973 17.965022 0.060183 1.830538 0.999248 52.146000 149.515717 0.449319 0.375897 -1.167625 0.000000 0.000001 -0.000001 0.000001 -0.246634 0.000006 0.000011 0.118330 0.385418 -0.317867 0.128473 0.189395 30.719987 36.908193 -0.702527 -0.000010 11.706880 -0.000001 43.544889 3.847473 10 Fe 3.791250 6.566637 7.856500 0.993403 170.850391 0.32197749E+04 0.11676439E+06 23.995510 17.965294 0.060164 1.830535 0.999248 52.146084 149.517181 0.449311 0.375902 -1.167619 0.000000 0.000000 -0.000000 0.000000 0.072073 -0.000012 -0.000001 -0.486386 0.385414 -0.317884 0.128471 0.189413 30.720840 17.399205 -10.561536 0.000010 31.217044 -0.000015 43.546272 3.847493 11 H 3.946691 0.742030 13.286913 0.127663 1.159903 0.85360908E+01 0.84114170E+02 1.740454 1.646366 -1.106577 2.360928 0.997311 3.338345 8.989170 0.522000 1.190763 -0.730881 -0.005124 -0.026431 0.025788 0.037281 0.006603 -0.003459 -0.013322 0.000688 0.003842 -0.013767 -0.002720 0.016488 1.773175 1.469893 0.092428 -0.003982 2.063978 -0.441875 1.785653 -0.000008 12 H 6.251771 9.344325 13.286913 0.127666 1.159884 0.85359214E+01 0.84112169E+02 1.740445 1.646358 -1.106573 2.360932 0.997311 3.338309 8.989085 0.521997 1.190775 -0.730878 -0.020328 0.017655 0.025788 0.037282 -0.003004 -0.009808 0.009658 -0.011783 0.003842 -0.013768 -0.002721 0.016489 1.773165 1.835401 -0.303456 -0.380680 1.698450 0.224383 1.785643 -0.000008 13 H 12.549038 3.046920 13.286913 0.127661 1.159941 0.85364509E+01 0.84118792E+02 1.740509 1.646414 -1.106567 2.360931 0.997311 3.338404 8.989451 0.521985 1.190782 -0.730876 0.025452 0.008778 0.025787 0.037280 -0.003599 0.013266 0.003666 0.011093 0.003837 -0.013767 -0.002719 0.016487 1.773232 1.995570 0.211044 0.384687 1.538416 0.217501 1.785711 -0.000008 14 H 3.635809 12.391245 13.286913 0.127663 1.159902 0.85360820E+01 0.84114056E+02 1.740453 1.646365 -1.106577 2.360928 0.997311 3.338344 8.989164 0.522001 1.190762 -0.730881 0.005124 0.026431 0.025788 0.037281 0.006603 0.003459 0.013322 0.000688 0.003842 -0.013767 -0.002720 0.016488 1.773173 1.469892 0.092427 0.003982 2.063976 0.441874 1.785652 -0.000008 15 H 1.330729 3.788950 13.286913 0.127666 1.159884 0.85359176E+01 0.84112122E+02 1.740444 1.646358 -1.106570 2.360933 0.997311 3.338308 8.989082 0.521997 1.190775 -0.730878 0.020328 -0.017654 0.025788 0.037282 -0.003004 0.009808 -0.009658 -0.011783 0.003842 -0.013768 -0.002721 0.016489 1.773165 1.835401 -0.303456 0.380680 1.698450 -0.224383 1.785643 -0.000008 16 H -4.966538 10.086355 13.286913 0.127661 1.159944 0.85364795E+01 0.84119133E+02 1.740511 1.646416 -1.106569 2.360930 0.997311 3.338409 8.989464 0.521986 1.190780 -0.730877 -0.025452 -0.008778 0.025787 0.037280 -0.003599 -0.013266 -0.003666 0.011093 0.003837 -0.013767 -0.002720 0.016487 1.773234 1.995572 0.211044 -0.384688 1.538417 -0.217502 1.785714 -0.000008 17 H -3.635809 12.391245 10.282587 0.127663 1.159939 0.85364402E+01 0.84118692E+02 1.740510 1.646416 -1.106579 2.360927 0.997311 3.338403 8.989460 0.521984 1.190785 -0.730876 -0.005124 0.026431 -0.025787 0.037281 -0.006603 0.003459 -0.013322 0.000688 0.003837 -0.013767 -0.002720 0.016487 1.773233 1.469936 -0.092432 0.003981 2.064051 -0.441899 1.785712 -0.000008 18 H -1.330729 3.788950 10.282587 0.127665 1.159887 0.85359373E+01 0.84112261E+02 1.740437 1.646351 -1.106565 2.360935 0.997311 3.338317 8.989067 0.522003 1.190762 -0.730881 -0.020328 -0.017654 -0.025788 0.037281 0.003003 0.009808 0.009657 -0.011780 0.003842 -0.013767 -0.002720 0.016488 1.773158 1.835393 0.303456 0.380679 1.698443 0.224383 1.785637 -0.000008 19 H 4.966538 10.086355 10.282587 0.127662 1.159897 0.85360383E+01 0.84113572E+02 1.740454 1.646366 -1.106569 2.360931 0.997311 3.338331 8.989145 0.521997 1.190770 -0.730879 0.025452 -0.008777 -0.025788 0.037281 0.003600 -0.013268 0.003665 0.011094 0.003842 -0.013768 -0.002721 0.016489 1.773174 1.995499 -0.211031 -0.384664 1.538371 0.217488 1.785652 -0.000008 20 H 11.218309 0.742030 10.282587 0.127663 1.159940 0.85364489E+01 0.84118795E+02 1.740510 1.646416 -1.106580 2.360926 0.997311 3.338405 8.989465 0.521984 1.190784 -0.730876 0.005124 -0.026431 -0.025787 0.037281 -0.006603 -0.003459 0.013322 0.000688 0.003837 -0.013767 -0.002720 0.016487 1.773234 1.469937 -0.092432 -0.003981 2.064052 0.441899 1.785713 -0.000008 21 H 8.913229 9.344325 10.282587 0.127665 1.159887 0.85359373E+01 0.84112262E+02 1.740437 1.646351 -1.106566 2.360934 0.997311 3.338318 8.989070 0.522003 1.190762 -0.730881 0.020328 0.017654 -0.025788 0.037281 0.003003 -0.009808 -0.009657 -0.011780 0.003842 -0.013767 -0.002720 0.016488 1.773157 1.835393 0.303455 -0.380679 1.698443 -0.224383 1.785636 -0.000008 22 H 2.615962 3.046920 10.282587 0.127662 1.159898 0.85360515E+01 0.84113733E+02 1.740455 1.646367 -1.106570 2.360930 0.997311 3.338333 8.989151 0.521997 1.190770 -0.730879 -0.025452 0.008777 -0.025788 0.037281 0.003600 0.013268 -0.003665 0.011094 0.003842 -0.013768 -0.002721 0.016489 1.773175 1.995501 -0.211031 0.384664 1.538371 -0.217489 1.785653 -0.000008 23 H 3.635809 12.391245 2.426087 0.127663 1.159904 0.85361006E+01 0.84114282E+02 1.740454 1.646366 -1.106577 2.360927 0.997311 3.338347 8.989173 0.522001 1.190761 -0.730881 0.005124 0.026431 -0.025788 0.037281 0.006603 -0.003459 -0.013322 0.000688 0.003842 -0.013767 -0.002720 0.016487 1.773175 1.469893 0.092428 -0.003982 2.063978 -0.441875 1.785654 -0.000008 24 H 1.330729 3.788950 2.426087 0.127666 1.159884 0.85359211E+01 0.84112160E+02 1.740444 1.646358 -1.106571 2.360933 0.997311 3.338309 8.989083 0.521997 1.190774 -0.730878 0.020328 -0.017654 -0.025788 0.037282 -0.003004 -0.009808 0.009658 -0.011782 0.003842 -0.013768 -0.002721 0.016489 1.773164 1.835400 -0.303456 -0.380680 1.698450 0.224383 1.785643 -0.000008 25 H -4.966538 10.086355 2.426087 0.127661 1.159942 0.85364557E+01 0.84118845E+02 1.740509 1.646414 -1.106566 2.360931 0.997311 3.338405 8.989452 0.521986 1.190781 -0.730876 -0.025452 -0.008778 -0.025787 0.037280 -0.003599 0.013266 0.003666 0.011093 0.003837 -0.013767 -0.002719 0.016487 1.773232 1.995570 0.211044 0.384687 1.538416 0.217501 1.785711 -0.000008 26 H 3.946691 0.742030 2.426087 0.127664 1.159900 0.85360661E+01 0.84113864E+02 1.740451 1.646364 -1.106576 2.360928 0.997311 3.338342 8.989158 0.522001 1.190762 -0.730881 -0.005125 -0.026431 -0.025788 0.037281 0.006603 0.003459 0.013322 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0.84119077E+02 1.740513 1.646418 -1.106581 2.360926 0.997311 3.338408 8.989475 0.521984 1.190784 -0.730876 -0.005124 0.026431 0.025787 0.037281 -0.006603 -0.003459 0.013322 0.000688 0.003837 -0.013767 -0.002720 0.016487 1.773236 1.469938 -0.092432 -0.003981 2.064055 0.441900 1.785715 -0.000008 33 H -1.330729 3.788950 5.430413 0.127665 1.159890 0.85359611E+01 0.84112559E+02 1.740440 1.646353 -1.106566 2.360934 0.997311 3.338321 8.989083 0.522003 1.190762 -0.730881 -0.020328 -0.017654 0.025788 0.037281 0.003003 -0.009808 -0.009657 -0.011780 0.003842 -0.013767 -0.002720 0.016488 1.773161 1.835396 0.303456 -0.380680 1.698446 -0.224384 1.785640 -0.000008 34 H 4.966538 10.086355 5.430413 0.127662 1.159900 0.85360689E+01 0.84113942E+02 1.740456 1.646369 -1.106571 2.360929 0.997311 3.338336 8.989160 0.521998 1.190769 -0.730879 0.025452 -0.008777 0.025788 0.037281 0.003600 0.013268 -0.003665 0.011094 0.003842 -0.013768 -0.002721 0.016489 1.773177 1.995503 -0.211032 0.384665 1.538373 -0.217489 1.785655 -0.000008 35 H 2.273613 1.312671 11.784750 0.095237 1.088884 0.76413590E+01 0.72769817E+02 1.622747 1.519529 -0.725442 2.521728 0.999768 3.258737 8.446034 0.567606 1.133127 -0.744802 -0.029862 -0.017241 -0.000000 0.034481 0.007564 0.004260 -0.007379 0.008735 -0.000224 -0.013935 0.005163 0.008772 1.666041 2.044881 0.294934 0.009801 1.704323 -0.016976 1.248921 0.000012 36 H 7.582500 10.507933 11.784750 0.095240 1.088870 0.76412415E+01 0.72768425E+02 1.622735 1.519518 -0.725438 2.521733 0.999768 3.258711 8.445953 0.567607 1.133128 -0.744801 0.000000 0.034482 0.000000 0.034482 0.000000 -0.008520 0.000000 -0.017469 -0.000224 -0.013935 0.005163 0.008772 1.666029 1.534030 0.000001 -0.019602 2.215144 -0.000000 1.248913 0.000012 37 H 12.891387 1.312671 11.784750 0.095237 1.088887 0.76414027E+01 0.72770434E+02 1.622760 1.519541 -0.725442 2.521728 0.999768 3.258743 8.446098 0.567598 1.133139 -0.744799 0.029862 -0.017241 0.000000 0.034482 -0.007564 0.004260 0.007379 0.008735 -0.000226 -0.013935 0.005163 0.008772 1.666055 2.044898 -0.294936 0.009802 1.704337 0.016976 1.248930 0.000012 38 H 5.308887 11.820604 11.784750 0.095237 1.088882 0.76413406E+01 0.72769592E+02 1.622744 1.519526 -0.725441 2.521729 0.999768 3.258734 8.446021 0.567607 1.133126 -0.744802 0.029862 0.017241 -0.000000 0.034482 0.007564 -0.004260 0.007379 0.008735 -0.000224 -0.013935 0.005163 0.008772 1.666039 2.044877 0.294933 -0.009801 1.704320 0.016976 1.248919 0.000012 39 H 0.000000 2.625342 11.784750 0.095240 1.088870 0.76412414E+01 0.72768424E+02 1.622735 1.519518 -0.725438 2.521733 0.999768 3.258711 8.445953 0.567607 1.133128 -0.744801 -0.000000 -0.034482 0.000000 0.034482 0.000000 0.008520 -0.000000 -0.017470 -0.000224 -0.013935 0.005163 0.008772 1.666029 1.534030 0.000001 0.019602 2.215144 0.000000 1.248913 0.000012 40 H -5.308887 11.820604 11.784750 0.095237 1.088888 0.76414136E+01 0.72770569E+02 1.622762 1.519543 -0.725443 2.521728 0.999768 3.258745 8.446107 0.567598 1.133139 -0.744799 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1.312671 3.928250 0.095237 1.088889 0.76414163E+01 0.72770599E+02 1.622762 1.519543 -0.725443 2.521728 0.999768 3.258746 8.446109 0.567598 1.133139 -0.744799 0.029862 -0.017241 -0.000000 0.034482 -0.007564 -0.004260 -0.007379 0.008735 -0.000226 -0.013935 0.005163 0.008772 1.666057 2.044901 -0.294936 -0.009802 1.704339 -0.016977 1.248931 0.000012 47 C 4.071044 1.430214 12.674106 -0.135211 29.166618 0.40512931E+03 0.93651747E+04 8.215196 6.730481 0.126013 2.023300 0.999679 28.710262 82.048508 0.631908 0.419305 -1.061554 -0.006295 0.010824 -0.011802 0.017207 -0.012169 -0.026253 0.007117 -0.034329 0.058352 -0.040191 0.004132 0.036059 8.824279 10.274402 0.980603 2.165545 8.821508 -2.416098 7.376925 0.000181 48 C 5.248607 2.132844 12.626967 0.147755 30.714883 0.37042263E+03 0.83636049E+04 8.703595 6.564046 -0.010556 2.030698 0.999349 25.421135 71.527814 0.621918 0.436191 -1.052343 -0.034789 0.041030 -0.052829 0.075397 -0.030760 -0.030304 0.041858 -0.065345 0.076956 -0.060450 -0.019141 0.079590 10.054745 11.601108 0.447736 3.408014 9.218435 -3.616090 9.344692 0.001668 49 C 6.420861 1.838659 13.524179 0.586906 23.266503 0.24865457E+03 0.51343822E+04 7.474228 5.578947 0.096998 2.095629 0.999542 22.063528 61.398437 0.631939 0.469396 -1.022635 0.062173 -0.013385 0.062231 0.088979 -0.038850 -0.053710 0.088495 -0.041039 0.085561 -0.074425 -0.058194 0.132618 8.675858 8.305583 0.124753 2.195786 9.042254 -3.953199 8.679738 0.002016 50 C 6.785579 8.892541 12.674106 -0.135216 29.166617 0.40512901E+03 0.93651794E+04 8.215264 6.730533 0.125993 2.023294 0.999679 28.710163 82.048655 0.631897 0.419312 -1.061548 0.012521 0.000042 -0.011800 0.017205 -0.008780 0.019288 0.019176 0.038236 0.058345 -0.040188 0.004133 0.036055 8.824355 8.335570 0.138834 -3.175196 10.760519 -0.667382 7.376977 0.000181 51 C 6.805294 7.521427 12.626967 0.147751 30.714760 0.37042219E+03 0.83635848E+04 8.703542 6.564020 -0.010304 2.030776 0.999349 25.421052 71.527323 0.621923 0.436188 -1.052346 0.052932 0.009615 -0.052829 0.075399 -0.012922 0.051391 0.005319 0.085942 0.076943 -0.060448 -0.019129 0.079577 10.054671 9.426241 0.807801 -4.835559 11.393180 -1.143308 9.344593 0.001668 52 C 5.964394 6.653317 13.524179 0.586886 23.266497 0.24865540E+03 0.51343879E+04 7.474120 5.578881 0.097113 2.095661 0.999542 22.063538 61.397778 0.631957 0.469383 -1.022645 -0.042677 -0.047147 0.062234 0.088979 0.001650 0.103487 0.002273 0.087797 0.085550 -0.074423 -0.058185 0.132607 8.675723 8.749899 -0.381404 -4.521386 8.597661 0.075054 8.679608 0.002017 53 C 11.890876 2.810521 12.674106 -0.135208 29.166567 0.40512736E+03 0.93651202E+04 8.215181 6.730454 0.126020 2.023302 0.999679 28.710250 82.048480 0.631911 0.419303 -1.061554 -0.006230 -0.010866 -0.011800 0.017208 0.020951 0.006960 -0.026291 -0.003907 0.058345 -0.040189 0.004134 0.036055 8.824272 10.033937 -1.119407 1.009660 9.061944 3.083479 7.376936 0.000183 54 C 10.693600 3.479005 12.626967 0.147751 30.714638 0.37042025E+03 0.83635249E+04 8.703506 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0.000182 57 C 2.333893 11.000431 12.626967 0.147755 30.714859 0.37042234E+03 0.83635960E+04 8.703589 6.564042 -0.010553 2.030699 0.999349 25.421122 71.527755 0.621918 0.436191 -1.052343 0.034789 -0.041030 -0.052829 0.075397 -0.030760 0.030304 -0.041858 -0.065346 0.076957 -0.060450 -0.019141 0.079591 10.054737 11.601102 0.447736 -3.408011 9.218427 3.616085 9.344683 0.001668 58 C 1.161639 11.294616 13.524179 0.586906 23.266494 0.24865447E+03 0.51343796E+04 7.474226 5.578946 0.096996 2.095629 0.999542 22.063521 61.398409 0.631939 0.469396 -1.022635 -0.062173 0.013385 0.062231 0.088979 -0.038850 0.053710 -0.088495 -0.041039 0.085560 -0.074425 -0.058194 0.132618 8.675855 8.305581 0.124754 -2.195784 9.042251 3.953196 8.679733 0.002017 59 C 0.796921 4.240734 12.674106 -0.135214 29.166575 0.40512825E+03 0.93651573E+04 8.215256 6.730527 0.125996 2.023295 0.999679 28.710133 82.048543 0.631898 0.419312 -1.061548 -0.012521 -0.000042 -0.011800 0.017205 -0.008780 -0.019289 -0.019176 0.038236 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0.40513052E+03 0.93652129E+04 8.215217 6.730483 0.126007 2.023296 0.999679 28.710378 82.048976 0.631909 0.419304 -1.061554 -0.006295 -0.010824 0.011803 0.017207 0.012167 0.026250 0.007118 -0.034332 0.058346 -0.040189 0.004133 0.036055 8.824311 10.274422 -0.980600 -2.165553 8.821550 -2.416135 7.376962 0.000181 66 C -2.333894 11.000431 10.942533 0.147752 30.714679 0.37042012E+03 0.83635243E+04 8.703522 6.563999 -0.010541 2.030702 0.999349 25.421032 71.527152 0.621924 0.436188 -1.052346 -0.034790 -0.041031 0.052829 0.075397 0.030761 0.030304 0.041859 -0.065346 0.076962 -0.060451 -0.019142 0.079593 10.054649 11.601015 -0.447778 -3.407945 9.218356 -3.616038 9.344576 0.001669 67 C -1.161639 11.294616 10.045321 0.586907 23.266140 0.24865049E+03 0.51342678E+04 7.474097 5.578864 0.097016 2.095636 0.999542 22.063323 61.397334 0.631951 0.469390 -1.022641 0.062172 0.013384 -0.062232 0.088979 0.038852 0.053712 0.088497 -0.041040 0.085564 -0.074427 -0.058196 0.132623 8.675692 8.305441 -0.124776 -2.195721 9.042080 -3.953099 8.679555 0.002017 68 C -0.796921 4.240734 10.895394 -0.135207 29.166481 0.40512679E+03 0.93650993E+04 8.215168 6.730460 0.126008 2.023300 0.999679 28.710144 82.048018 0.631909 0.419305 -1.061554 0.012521 -0.000041 0.011800 0.017205 0.008779 -0.019290 0.019176 0.038239 0.058349 -0.040189 0.004131 0.036058 8.824248 8.335470 -0.138810 3.175156 10.760379 -0.667352 7.376895 0.000181 69 C -0.777206 5.611848 10.942533 0.147750 30.714709 0.37042208E+03 0.83635778E+04 8.703520 6.564012 -0.010299 2.030778 0.999349 25.421033 71.527145 0.621925 0.436187 -1.052347 0.052932 -0.009615 0.052829 0.075400 0.012922 -0.051391 0.005320 0.085942 0.076942 -0.060448 -0.019129 0.079576 10.054636 9.426209 -0.807785 4.835531 11.393144 -1.143294 9.344555 0.001668 70 C -1.618106 6.479958 10.045321 0.586900 23.266281 0.24865301E+03 0.51343242E+04 7.474080 5.578860 0.097129 2.095669 0.999542 22.063346 61.397087 0.631958 0.469384 -1.022645 -0.042678 0.047147 -0.062233 0.088979 -0.001649 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0.586907 23.266183 0.24865090E+03 0.51342793E+04 7.474109 5.578870 0.097004 2.095632 0.999542 22.063354 61.397471 0.631950 0.469390 -1.022640 -0.062172 -0.013384 -0.062232 0.088980 0.038852 -0.053712 -0.088497 -0.041041 0.085564 -0.074427 -0.058196 0.132623 8.675708 8.305455 -0.124774 2.195728 9.042096 3.953110 8.679574 0.002017 77 C 8.379421 8.892541 10.895394 -0.135210 29.166551 0.40512797E+03 0.93651339E+04 8.215182 6.730471 0.126005 2.023299 0.999679 28.710190 82.048196 0.631909 0.419305 -1.061554 -0.012521 0.000041 0.011800 0.017205 0.008779 0.019289 -0.019176 0.038239 0.058349 -0.040188 0.004131 0.036057 8.824264 8.335484 -0.138811 -3.175161 10.760401 0.667355 7.376907 0.000181 78 C 8.359706 7.521427 10.942533 0.147751 30.714708 0.37042193E+03 0.83635740E+04 8.703520 6.564011 -0.010300 2.030778 0.999349 25.421033 71.527154 0.621925 0.436187 -1.052347 -0.052932 0.009615 0.052829 0.075400 0.012922 0.051391 -0.005319 0.085942 0.076943 -0.060448 -0.019129 0.079576 10.054637 9.426207 -0.807787 -4.835531 11.393149 1.143298 9.344555 0.001669 79 C 9.200605 6.653317 10.045321 0.586900 23.266292 0.24865313E+03 0.51343277E+04 7.474084 5.578862 0.097124 2.095668 0.999542 22.063354 61.397127 0.631958 0.469384 -1.022645 0.042678 -0.047147 -0.062233 0.088979 -0.001649 0.103488 -0.002275 0.087797 0.085550 -0.074424 -0.058185 0.132608 8.675673 8.749849 0.381404 -4.521347 8.597623 -0.075049 8.679546 0.002017 80 C 3.274124 2.810521 10.895394 -0.135212 29.166631 0.40512926E+03 0.93651872E+04 8.215262 6.730531 0.126011 2.023298 0.999679 28.710201 82.048790 0.631898 0.419311 -1.061548 0.006228 -0.010866 0.011801 0.017208 -0.020949 0.006964 0.026292 -0.003906 0.058346 -0.040190 0.004136 0.036054 8.824354 10.034028 1.119449 1.009629 9.062050 -3.083499 7.376984 0.000181 81 C 4.471400 3.479005 10.942533 0.147742 30.715011 0.37042497E+03 0.83636688E+04 8.703608 6.564058 -0.010490 2.030716 0.999349 25.421226 71.528065 0.621919 0.436190 -1.052344 0.018139 -0.050650 0.052824 0.075398 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0.725090 0.356264 -1.141756 0.015695 0.043678 0.019460 0.050326 -0.030384 0.038187 0.001785 -0.094392 0.092450 -0.083658 0.033150 0.050508 10.684712 6.452999 -1.807430 -2.138352 12.362493 6.514139 13.238644 0.031343 175 O 6.142583 5.393836 2.270528 -0.606656 38.002802 0.62567947E+03 0.15624012E+05 8.962284 7.807350 0.254284 2.107471 0.997855 28.988579 77.689682 0.671396 0.365331 -1.133898 -0.011125 0.016667 -0.053290 0.056933 -0.032141 -0.100314 -0.020586 -0.045878 -0.093602 -0.128399 0.043919 0.084480 9.469420 7.327488 -1.638850 1.314111 13.901197 -1.641023 7.179577 0.002493 176 O 5.160650 7.233808 1.433026 -0.532504 37.999006 0.50986014E+03 0.12089165E+05 8.980959 6.959833 0.304924 2.157289 0.997342 27.038718 70.468047 0.725075 0.356269 -1.141751 0.029979 -0.035427 0.019458 0.050323 -0.025680 -0.017546 -0.033961 0.099831 0.092460 -0.083660 0.033151 0.050509 10.684950 12.450658 -1.655207 6.710763 6.365211 -1.405240 13.238983 0.031343 177 O 9.182408 5.116724 2.270528 -0.606693 38.003597 0.62569169E+03 0.15624385E+05 8.962382 7.807402 0.254308 2.107469 0.997856 28.988953 77.690724 0.671397 0.365329 -1.133900 0.020000 0.001290 -0.053293 0.056937 -0.003799 0.032326 0.097191 0.078617 -0.093618 -0.128425 0.043935 0.084490 9.469550 13.677340 -2.027184 -2.078275 7.551667 -0.317489 7.179642 0.002491 178 O 11.266837 5.047118 1.433026 -0.532529 37.999294 0.50986530E+03 0.12089316E+05 8.981006 6.959871 0.304909 2.157283 0.997342 27.038832 70.468390 0.725073 0.356269 -1.141751 -0.045666 -0.008252 0.019456 0.050319 0.056071 -0.020635 0.032182 -0.005435 0.092459 -0.083664 0.033148 0.050517 10.685009 9.320077 3.462690 -4.572373 9.495898 -5.109106 13.239053 0.031341 179 O 7.742491 2.622715 5.585971 -0.606715 38.005237 0.62572887E+03 0.15625529E+05 8.962541 7.807554 0.254054 2.107354 0.997854 28.990105 77.694078 0.671402 0.365321 -1.133907 0.008867 -0.017984 0.053341 0.056985 -0.035925 0.067984 0.076651 -0.032707 -0.093822 -0.128460 0.043922 0.084537 9.469701 10.838915 -3.666096 0.764126 10.390505 -1.958535 7.179684 0.002493 180 O 8.844986 0.852350 6.423474 -0.532515 37.998539 0.50985436E+03 0.12088984E+05 8.980854 6.959767 0.304966 2.157301 0.997342 27.038674 70.467603 0.725083 0.356266 -1.141754 -0.015695 0.043679 -0.019461 0.050328 0.030386 0.038185 -0.001781 -0.094397 0.092450 -0.083659 0.033148 0.050512 10.684811 6.453060 1.807442 -2.138377 12.362596 -6.514201 13.238777 0.031342 181 O 9.022417 5.393836 5.585971 -0.606668 38.002452 0.62567284E+03 0.15623797E+05 8.962203 7.807288 0.254268 2.107465 0.997855 28.988551 77.689351 0.671402 0.365329 -1.133900 0.011125 0.016665 0.053289 0.056931 0.032139 -0.100312 0.020583 -0.045880 -0.093605 -0.128396 0.043919 0.084478 9.469328 7.327418 1.638812 1.314083 13.901061 1.640981 7.179504 0.002492 182 O 10.004351 7.233808 6.423474 -0.532513 37.998031 0.50984638E+03 0.12088743E+05 8.980765 6.959706 0.304930 2.157292 0.997342 27.038527 70.466993 0.725088 0.356265 -1.141755 -0.029978 -0.035422 -0.019457 0.050319 0.025680 -0.017546 0.033964 0.099822 0.092459 -0.083659 0.033152 0.050507 10.684695 12.450366 1.655175 6.710563 6.365088 1.405208 13.238630 0.031342 183 O 5.982593 5.116724 5.585971 -0.606679 38.003331 0.62568590E+03 0.15624204E+05 8.962333 7.807360 0.254365 2.107489 0.997856 28.988836 77.690304 0.671400 0.365328 -1.133901 -0.020000 0.001290 0.053294 0.056937 0.003798 0.032326 -0.097187 0.078620 -0.093609 -0.128421 0.043932 0.084489 9.469497 13.677251 2.027178 -2.078261 7.551633 0.317482 7.179606 0.002493 184 O 3.898163 5.047118 6.423474 -0.532515 37.999223 0.50986319E+03 0.12089256E+05 8.980999 6.959856 0.304926 2.157290 0.997342 27.038753 70.468196 0.725074 0.356269 -1.141751 0.045668 -0.008250 -0.019458 0.050321 -0.056068 -0.020636 -0.032177 -0.005437 0.092454 -0.083660 0.033149 0.050511 10.685013 9.320064 -3.462698 -4.572380 9.495901 5.109115 13.239075 0.031342 185 O -0.159991 10.510560 5.585971 -0.606718 38.005350 0.62573119E+03 0.15625604E+05 8.962564 7.807573 0.254037 2.107349 0.997854 28.990136 77.694232 0.671400 0.365322 -1.133907 -0.008867 0.017984 0.053341 0.056985 -0.035925 -0.067985 -0.076652 -0.032707 -0.093821 -0.128461 0.043923 0.084538 9.469727 10.838940 -3.666107 -0.764129 10.390538 1.958545 7.179704 0.002493 186 O -1.262486 12.280925 6.423474 -0.532518 37.998582 0.50985508E+03 0.12089005E+05 8.980864 6.959774 0.304961 2.157300 0.997342 27.038682 70.467652 0.725083 0.356266 -1.141754 0.015695 -0.043679 -0.019460 0.050328 0.030387 -0.038186 0.001782 -0.094400 0.092449 -0.083662 0.033150 0.050512 10.684823 6.453067 1.807444 2.138379 12.362613 6.514210 13.238790 0.031342 187 O -1.439917 7.739439 5.585971 -0.606668 38.002478 0.62567328E+03 0.15623811E+05 8.962207 7.807291 0.254264 2.107464 0.997855 28.988557 77.689376 0.671402 0.365329 -1.133900 -0.011125 -0.016665 0.053289 0.056931 0.032140 0.100312 -0.020583 -0.045880 -0.093605 -0.128396 0.043919 0.084478 9.469333 7.327424 1.638818 -1.314085 13.901069 -1.640984 7.179507 0.002492 188 O -2.421851 5.899467 6.423474 -0.532514 37.998060 0.50984657E+03 0.12088749E+05 8.980770 6.959708 0.304927 2.157291 0.997342 27.038534 70.467029 0.725087 0.356266 -1.141755 0.029978 0.035422 -0.019457 0.050319 0.025681 0.017545 -0.033964 0.099824 0.092459 -0.083660 0.033153 0.050507 10.684703 12.450374 1.655178 -6.710571 6.365093 -1.405212 13.238643 0.031342 189 O 1.599907 8.016551 5.585971 -0.606680 38.003402 0.62568757E+03 0.15624257E+05 8.962349 7.807373 0.254355 2.107486 0.997856 28.988850 77.690382 0.671399 0.365329 -1.133900 0.019999 -0.001290 0.053293 0.056937 0.003798 -0.032327 0.097187 0.078619 -0.093610 -0.128421 0.043932 0.084489 9.469513 13.677276 2.027178 2.078267 7.551644 -0.317483 7.179619 0.002493 190 O 3.684337 8.086157 6.423474 -0.532517 37.999281 0.50986385E+03 0.12089276E+05 8.981012 6.959863 0.304920 2.157288 0.997342 27.038767 70.468267 0.725073 0.356269 -1.141750 -0.045668 0.008250 -0.019458 0.050321 -0.056069 0.020637 0.032177 -0.005437 0.092453 -0.083661 0.033150 0.050511 10.685030 9.320076 -3.462705 4.572389 9.495918 -5.109128 13.239097 0.031343 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.000006 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= 63086 The rms potential error without charges in kcal/mol is= 13.43557 The rms potential error with partial charges in kcal/mol is= 0.68501 The RRMSE value at monopole order= 0.05099 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68050 The RRMSE value at monopole order with cloud penetration is= 0.05065 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.99686 The RRMSE value at dipole order= 0.07420 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.94963 The RRMSE value at dipole order with cloud penetration= 0.07068 ****************************************************** 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.