192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.430700 0.000000 0.000000 }, { 0.000000 19.622800 0.000000 }, { 0.000000 0.000000 12.786700 }] Ag 1.485853 9.120481 8.605705 0.262785 Ag 8.944847 0.690919 8.605705 0.262785 Ag 6.701203 0.690919 10.574345 0.262785 Ag 3.729497 9.120481 10.574345 0.262785 Ag 2.607675 6.547343 3.196675 0.263432 Ag 7.823025 3.264057 3.196675 0.263432 Ag 0.000000 14.717100 10.607591 0.255884 Ag 5.215350 14.717100 8.572459 0.255884 Ag 8.944847 10.502319 4.180995 0.262785 Ag 1.485853 18.931881 4.180995 0.262785 Ag 3.729497 18.931881 2.212355 0.262785 Ag 6.701203 10.502319 2.212355 0.262785 Ag 7.823025 13.075457 9.590025 0.263432 Ag 2.607675 16.358743 9.590025 0.263432 Ag 0.000000 4.905700 2.179109 0.255883 Ag 5.215350 4.905700 4.214241 0.255883 H 2.265548 5.890765 8.283224 0.107902 H 2.603503 4.805624 6.090305 0.110866 H 1.995393 9.051998 4.273315 0.167179 H 2.635838 9.756456 5.558378 0.169684 H 1.052458 9.548454 5.466314 0.149115 H 10.310747 12.020927 12.513065 0.114658 H 0.428702 9.750569 11.710060 0.109527 H 1.074362 13.474977 8.251258 0.160354 H 0.635230 12.103343 7.554382 0.173425 H 2.142466 12.299571 8.056900 0.169399 H 8.165152 3.920635 8.283224 0.107902 H 7.827197 5.005776 6.090305 0.110866 H 8.435307 0.759402 4.273315 0.167179 H 7.794862 0.054944 5.558378 0.169684 H 9.378242 0.262946 5.466314 0.149115 H 0.119953 17.413273 12.513065 0.114658 H 10.001998 0.060831 11.710060 0.109527 H 9.356338 15.959223 8.251258 0.160354 H 9.795470 17.330857 7.554382 0.173425 H 8.288234 17.134629 8.056900 0.169399 H 7.480898 3.920635 10.896826 0.107901 H 7.818853 5.005776 0.303045 0.110866 H 7.210743 0.759402 2.120035 0.167180 H 7.851188 0.054944 0.834972 0.169684 H 6.267808 0.262946 0.927036 0.149115 H 5.095397 17.413273 6.666985 0.114658 H 5.644052 0.060831 7.469990 0.109526 H 6.289712 15.959223 10.928792 0.160354 H 5.850580 17.330857 11.625668 0.173425 H 7.357816 17.134629 11.123150 0.169399 H 2.949802 5.890765 10.896826 0.107901 H 2.611847 4.805624 0.303045 0.110866 H 3.219957 9.051998 2.120035 0.167180 H 2.579512 9.756456 0.834972 0.169684 H 4.162892 9.548454 0.927036 0.149115 H 5.335303 12.020927 6.666985 0.114658 H 4.786648 9.750569 7.469990 0.109526 H 4.140988 13.474977 10.928792 0.160354 H 4.580120 12.103343 11.625668 0.173425 H 3.072884 12.299571 11.123150 0.169399 H 8.165152 13.732035 4.503476 0.107903 H 7.827197 14.817176 6.696395 0.110866 H 8.435307 10.570802 8.513385 0.167179 H 7.794862 9.866344 7.228322 0.169684 H 9.378242 10.074346 7.320386 0.149115 H 0.119953 7.601873 0.273635 0.114658 H 10.001998 9.872231 1.076640 0.109527 H 9.356338 6.147823 4.535442 0.160354 H 9.795470 7.519457 5.232318 0.173425 H 8.288234 7.323229 4.729800 0.169399 H 2.265548 15.702165 4.503476 0.107902 H 2.603503 14.617024 6.696395 0.110866 H 1.995393 18.863398 8.513385 0.167179 H 2.635838 19.567856 7.228322 0.169684 H 1.052458 19.359854 7.320386 0.149115 H 10.310747 2.209527 0.273635 0.114658 H 0.428702 19.561969 1.076640 0.109527 H 1.074362 3.663577 4.535442 0.160354 H 0.635230 2.291943 5.232318 0.173425 H 2.142466 2.488171 4.729800 0.169399 H 2.949802 15.702165 1.889874 0.107901 H 2.611847 14.617024 12.483655 0.110866 H 3.219957 18.863398 10.666665 0.167180 H 2.579512 19.567856 11.951728 0.169684 H 4.162892 19.359854 11.859664 0.149115 H 5.335303 2.209527 6.119715 0.114659 H 4.786648 19.561969 5.316710 0.109527 H 4.140988 3.663577 1.857908 0.160354 H 4.580120 2.291943 1.161032 0.173425 H 3.072884 2.488171 1.663550 0.169399 H 7.480898 13.732035 1.889874 0.107901 H 7.818853 14.817176 12.483655 0.110866 H 7.210743 10.570802 10.666665 0.167180 H 7.851188 9.866344 11.951728 0.169685 H 6.267808 10.074346 11.859664 0.149115 H 5.095397 7.601873 6.119715 0.114659 H 5.644052 9.872231 5.316710 0.109527 H 6.289712 6.147823 1.857908 0.160354 H 5.850580 7.519457 1.161032 0.173425 H 7.357816 7.323229 1.663550 0.169399 C 2.062149 7.834403 5.904898 0.366852 C 2.238428 6.323840 7.438023 -0.088774 C 2.426181 5.727110 6.232238 -0.092499 C 1.924464 9.160904 5.243826 -0.560279 C 0.831327 11.943613 9.580179 0.376487 C 0.190882 11.797424 11.643569 -0.083748 C 0.488157 10.550787 11.199871 -0.092432 C 1.202660 12.502863 8.246143 -0.550283 C 8.368551 1.976997 5.904898 0.366852 C 8.192272 3.487560 7.438023 -0.088774 C 8.004519 4.084290 6.232238 -0.092499 C 8.506236 0.650496 5.243826 -0.560279 C 9.599373 17.490587 9.580179 0.376487 C 10.239818 17.636776 11.643569 -0.083748 C 9.942543 18.883413 11.199871 -0.092432 C 9.228040 16.931337 8.246143 -0.550283 C 7.277499 1.976997 0.488452 0.366852 C 7.453778 3.487560 11.742027 -0.088773 C 7.641531 4.084290 0.161112 -0.092499 C 7.139814 0.650496 1.149524 -0.560280 C 6.046677 17.490587 9.599871 0.376487 C 5.406232 17.636776 7.536481 -0.083748 C 5.703507 18.883413 7.980179 -0.092432 C 6.418010 16.931337 10.933907 -0.550283 C 3.153201 7.834403 0.488452 0.366852 C 2.976922 6.323840 11.742027 -0.088774 C 2.789169 5.727110 0.161112 -0.092499 C 3.290886 9.160904 1.149524 -0.560280 C 4.384023 11.943613 9.599871 0.376487 C 5.024468 11.797424 7.536481 -0.083748 C 4.727193 10.550787 7.980179 -0.092432 C 4.012690 12.502863 10.933907 -0.550283 C 8.368551 11.788397 6.881802 0.366852 C 8.192272 13.298960 5.348677 -0.088774 C 8.004519 13.895690 6.554462 -0.092499 C 8.506236 10.461896 7.542874 -0.560280 C 9.599373 7.679187 3.206521 0.376487 C 10.239818 7.825376 1.143131 -0.083748 C 9.942543 9.072013 1.586829 -0.092432 C 9.228040 7.119937 4.540557 -0.550283 C 2.062149 17.645803 6.881802 0.366852 C 2.238428 16.135240 5.348677 -0.088774 C 2.426181 15.538510 6.554462 -0.092499 C 1.924464 18.972304 7.542874 -0.560279 C 0.831327 2.132213 3.206521 0.376487 C 0.190882 1.986024 1.143131 -0.083748 C 0.488157 0.739387 1.586829 -0.092432 C 1.202660 2.691463 4.540557 -0.550283 C 3.153201 17.645803 12.298248 0.366852 C 2.976922 16.135240 1.044673 -0.088773 C 2.789169 15.538510 12.625588 -0.092499 C 3.290886 18.972304 11.637176 -0.560280 C 4.384023 2.132213 3.186829 0.376487 C 5.024468 1.986024 5.250219 -0.083748 C 4.727193 0.739387 4.806521 -0.092432 C 4.012690 2.691463 1.852793 -0.550283 C 7.277499 11.788397 12.298248 0.366852 C 7.453778 13.298960 1.044673 -0.088774 C 7.641531 13.895690 12.625588 -0.092499 C 7.139814 10.461896 11.637176 -0.560280 C 6.046677 7.679187 3.186829 0.376487 C 5.406232 7.825376 5.250219 -0.083748 C 5.703507 9.072013 4.806521 -0.092432 C 6.418010 7.119937 1.852793 -0.550283 N 2.314572 6.686077 5.252776 -0.297652 N 2.002694 7.661918 7.229984 -0.310122 N 0.892868 10.641052 9.886676 -0.309760 N 0.416185 12.688299 10.610276 -0.312342 N 8.116128 3.125323 5.252776 -0.297652 N 8.428006 2.149482 7.229984 -0.310122 N 9.537832 18.793148 9.886676 -0.309760 N 10.014515 16.745901 10.610276 -0.312342 N 7.529922 3.125323 1.140574 -0.297652 N 7.218044 2.149482 11.950066 -0.310122 N 6.108218 18.793148 9.293374 -0.309760 N 5.631535 16.745901 8.569774 -0.312342 N 2.900778 6.686077 1.140574 -0.297652 N 3.212656 7.661918 11.950066 -0.310122 N 4.322482 10.641052 9.293374 -0.309760 N 4.799165 12.688299 8.569774 -0.312342 N 8.116128 12.936723 7.533924 -0.297652 N 8.428006 11.960882 5.556716 -0.310122 N 9.537832 8.981748 2.900024 -0.309760 N 10.014515 6.934501 2.176424 -0.312342 N 2.314572 16.497477 7.533924 -0.297652 N 2.002694 17.473318 5.556716 -0.310122 N 0.892868 0.829652 2.900024 -0.309760 N 0.416185 2.876899 2.176424 -0.312342 N 2.900778 16.497477 11.646126 -0.297652 N 3.212656 17.473318 0.836634 -0.310122 N 4.322482 0.829652 3.493326 -0.309760 N 4.799165 2.876899 4.216926 -0.312342 N 7.529922 12.936723 11.646126 -0.297652 N 7.218044 11.960882 0.836634 -0.310122 N 6.108218 8.981748 3.493326 -0.309760 N 5.631535 6.934501 4.216926 -0.312342 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 Ag 1.485853 9.120481 8.605705 0.262785 229.873564 0.51225670E+04 0.20273338E+06 29.490501 23.480579 1.195590 2.021443 0.999156 89.346970 243.677923 0.383449 0.403609 -1.180436 0.006842 0.030266 -0.024688 0.039653 -0.013396 -0.057843 -0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066500 35.506607 23.927554 -7.942426 -4.513368 39.856908 23.864919 42.735360 0.000001 2 Ag 8.944847 0.690919 8.605705 0.262785 229.873544 0.51225664E+04 0.20273335E+06 29.490499 23.480577 1.195590 2.021443 0.999156 89.346967 243.677908 0.383449 0.403609 -1.180436 -0.006842 -0.030266 -0.024688 0.039653 -0.013396 0.057843 0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066499 35.506605 23.927552 -7.942426 4.513368 39.856906 -23.864918 42.735358 0.000001 3 Ag 6.701203 0.690919 10.574345 0.262785 229.873557 0.51225669E+04 0.20273338E+06 29.490501 23.480579 1.195590 2.021443 0.999156 89.346970 243.677921 0.383449 0.403609 -1.180436 0.006842 -0.030266 0.024688 0.039653 0.013396 0.057843 -0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066500 35.506606 23.927553 7.942426 4.513367 39.856906 23.864918 42.735359 0.000001 4 Ag 3.729497 9.120481 10.574345 0.262785 229.873547 0.51225666E+04 0.20273336E+06 29.490500 23.480578 1.195590 2.021443 0.999156 89.346968 243.677913 0.383449 0.403609 -1.180436 -0.006842 0.030266 0.024688 0.039653 0.013396 -0.057843 0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066500 35.506605 23.927552 7.942426 -4.513367 39.856906 -23.864918 42.735358 0.000001 5 Ag 2.607675 6.547343 3.196675 0.263432 209.711836 0.58896623E+04 0.24020301E+06 27.677374 25.040514 1.402205 2.077517 0.999104 89.229475 243.169726 0.376176 0.399234 -1.189395 -0.000000 0.057088 0.000000 0.057088 -0.000000 -0.010642 -0.000000 -0.110207 0.128960 -0.077537 0.033610 0.043926 29.883736 28.442075 -0.000000 -1.793247 17.899450 0.000000 43.309683 -0.000001 6 Ag 7.823025 3.264057 3.196675 0.263432 209.711836 0.58896622E+04 0.24020301E+06 27.677374 25.040514 1.402205 2.077517 0.999104 89.229475 243.169725 0.376176 0.399234 -1.189395 0.000000 -0.057088 0.000000 0.057088 0.000000 0.010642 0.000000 -0.110207 0.128960 -0.077537 0.033610 0.043926 29.883736 28.442074 -0.000000 1.793247 17.899450 -0.000000 43.309684 -0.000001 7 Ag 0.000000 14.717100 10.607591 0.255884 241.644579 0.56926274E+04 0.23105560E+06 30.498641 24.808270 1.188374 2.012943 0.999330 90.361874 248.658643 0.372212 0.405426 -1.180443 -0.000000 -0.000000 0.060975 0.060975 -0.023656 -0.000000 0.000000 -0.146426 0.126731 -0.098062 0.042244 0.055818 36.084426 27.705104 -0.304955 -0.000000 64.654182 -0.000000 15.893992 -0.000002 8 Ag 5.215350 14.717100 8.572459 0.255884 241.644580 0.56926273E+04 0.23105560E+06 30.498641 24.808270 1.188374 2.012943 0.999330 90.361874 248.658642 0.372212 0.405426 -1.180443 0.000000 -0.000000 -0.060975 0.060975 0.023656 -0.000000 -0.000000 -0.146426 0.126731 -0.098062 0.042244 0.055818 36.084426 27.705105 0.304955 -0.000000 64.654182 -0.000000 15.893992 -0.000002 9 Ag 8.944847 10.502319 4.180995 0.262785 229.873553 0.51225665E+04 0.20273336E+06 29.490500 23.480578 1.195590 2.021443 0.999156 89.346968 243.677912 0.383449 0.403609 -1.180436 -0.006842 -0.030266 0.024688 0.039653 -0.013396 -0.057843 -0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066500 35.506606 23.927553 -7.942426 -4.513368 39.856907 23.864919 42.735359 0.000001 10 Ag 1.485853 18.931881 4.180995 0.262785 229.873589 0.51225675E+04 0.20273341E+06 29.490504 23.480581 1.195590 2.021443 0.999156 89.346971 243.677932 0.383449 0.403609 -1.180435 0.006842 0.030266 0.024688 0.039653 -0.013396 0.057843 0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066500 35.506611 23.927556 -7.942427 4.513368 39.856913 -23.864922 42.735365 0.000001 11 Ag 3.729497 18.931881 2.212355 0.262785 229.873561 0.51225670E+04 0.20273338E+06 29.490501 23.480579 1.195590 2.021443 0.999156 89.346971 243.677925 0.383449 0.403609 -1.180436 -0.006842 0.030266 -0.024688 0.039653 0.013396 0.057843 -0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066500 35.506607 23.927553 7.942426 4.513367 39.856906 23.864918 42.735360 0.000001 12 Ag 6.701203 10.502319 2.212355 0.262785 229.873568 0.51225672E+04 0.20273339E+06 29.490502 23.480580 1.195590 2.021443 0.999156 89.346971 243.677928 0.383449 0.403609 -1.180435 0.006842 -0.030266 -0.024688 0.039653 0.013396 -0.057843 0.010344 -0.160948 0.118836 -0.122516 0.056017 0.066500 35.506608 23.927554 7.942426 -4.513367 39.856908 -23.864919 42.735361 0.000001 13 Ag 7.823025 13.075457 9.590025 0.263432 209.711871 0.58896636E+04 0.24020308E+06 27.677379 25.040518 1.402204 2.077517 0.999104 89.229482 243.169759 0.376176 0.399234 -1.189395 0.000000 -0.057088 0.000000 0.057088 -0.000000 -0.010642 0.000000 -0.110207 0.128960 -0.077537 0.033610 0.043926 29.883741 28.442079 0.000000 -1.793247 17.899453 0.000000 43.309690 -0.000002 14 Ag 2.607675 16.358743 9.590025 0.263432 209.711879 0.58896639E+04 0.24020309E+06 27.677379 25.040519 1.402204 2.077517 0.999104 89.229484 243.169766 0.376176 0.399234 -1.189395 0.000000 0.057088 0.000000 0.057088 0.000000 0.010642 -0.000000 -0.110207 0.128960 -0.077537 0.033610 0.043926 29.883742 28.442080 -0.000000 1.793247 17.899453 -0.000000 43.309691 -0.000001 15 Ag 0.000000 4.905700 2.179109 0.255883 241.644627 0.56926288E+04 0.23105567E+06 30.498645 24.808274 1.188373 2.012942 0.999330 90.361881 248.658676 0.372212 0.405426 -1.180443 0.000000 -0.000000 -0.060975 0.060975 -0.023656 -0.000000 -0.000000 -0.146426 0.126732 -0.098062 0.042244 0.055818 36.084432 27.705109 -0.304955 -0.000000 64.654192 -0.000000 15.893995 -0.000002 16 Ag 5.215350 4.905700 4.214241 0.255883 241.644621 0.56926287E+04 0.23105566E+06 30.498645 24.808273 1.188373 2.012942 0.999330 90.361881 248.658673 0.372212 0.405426 -1.180443 -0.000000 -0.000000 0.060975 0.060975 0.023656 0.000000 -0.000000 -0.146426 0.126732 -0.098062 0.042244 0.055818 36.084431 27.705108 0.304955 0.000000 64.654189 -0.000000 15.893994 -0.000002 17 H 2.265548 5.890765 8.283224 0.107902 1.334045 0.95561735E+01 0.97688371E+02 1.979944 1.794864 -0.971330 2.412483 0.997705 3.578110 10.089687 0.473955 1.264184 -0.713934 0.002059 -0.027430 0.038416 0.047249 -0.009395 -0.000356 -0.006979 -0.052169 0.030101 -0.032799 0.007116 0.025683 2.048205 1.506385 -0.009306 0.050736 1.786724 -0.462859 2.851505 0.000001 18 H 2.603503 4.805624 6.090305 0.110866 1.251797 0.88998951E+01 0.90168699E+02 1.952380 1.770028 -1.164353 2.322397 0.995429 3.719267 10.746583 0.457961 1.320099 -0.700039 0.004985 -0.048147 0.001359 0.048424 -0.005280 -0.000343 -0.010741 -0.048764 0.027567 -0.029602 0.002802 0.026800 2.046476 1.592903 -0.185784 -0.039840 2.931504 0.375535 1.615022 0.000000 19 H 1.995393 9.051998 4.273315 0.167179 0.997169 0.74334669E+01 0.72787395E+02 1.757403 1.673821 -1.290279 2.285544 0.995159 3.627466 10.678337 0.442571 1.413377 -0.680717 0.000121 -0.000702 -0.017051 0.017066 0.002635 0.000695 -0.004387 -0.012697 0.010035 -0.008764 0.000168 0.008596 1.793116 1.504993 -0.015652 -0.087478 1.410403 0.149876 2.463954 0.000000 20 H 2.635838 9.756456 5.558378 0.169684 1.071809 0.80748585E+01 0.79883976E+02 1.779015 1.695301 -1.173996 2.338026 0.997261 3.473600 9.934051 0.463865 1.334719 -0.697766 0.011778 0.008808 0.003717 0.015170 0.001453 0.003807 -0.005989 -0.004755 -0.007183 -0.008347 0.000985 0.007362 1.814662 2.060118 0.431370 0.259553 1.789922 0.283199 1.593946 0.000000 21 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1.168094 0.80704909E+01 0.80335958E+02 1.911874 1.718197 -1.210505 2.306088 0.993722 3.778872 11.066611 0.448558 1.371757 -0.688643 -0.005244 0.038516 -0.027511 0.047622 0.001909 0.009112 -0.007246 -0.033266 0.031322 -0.024636 0.005808 0.018828 2.031846 1.573414 -0.044581 0.100779 2.386113 -0.793952 2.136012 0.000001 44 H 6.289712 15.959223 10.928792 0.160354 1.047248 0.79821551E+01 0.80057298E+02 1.845428 1.754876 -1.539597 2.156004 0.993070 3.963408 12.048796 0.422106 1.446784 -0.672584 -0.002475 -0.013471 0.002114 0.013858 0.001528 -0.000369 -0.004546 -0.003571 0.006888 -0.004060 -0.002203 0.006263 1.892978 1.558018 0.080193 0.025904 2.625342 -0.098892 1.495573 -0.000000 45 H 5.850580 17.330857 11.625668 0.173425 0.949948 0.70052035E+01 0.67382103E+02 1.690323 1.616479 -1.105949 2.379435 0.997080 3.446754 9.958622 0.455231 1.398783 -0.684529 -0.012254 0.004959 0.011698 0.017652 -0.005767 -0.002181 -0.002166 0.001348 0.012982 -0.008693 0.003619 0.005074 1.722095 1.845339 -0.262576 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0.392411 -1.092680 -0.011306 -0.082676 0.008728 0.083900 0.017119 -0.009164 0.022284 -0.115248 0.030848 -0.067289 0.004021 0.063268 11.721773 6.034624 1.839905 -1.249542 13.853654 -3.879936 15.277041 -0.000001 175 N 4.322482 10.641052 9.293374 -0.309760 39.951997 0.60424018E+03 0.15260352E+05 9.799588 7.969942 -0.235931 1.919739 0.998037 30.449055 87.616374 0.615204 0.394214 -1.090467 0.026054 0.010367 -0.076594 0.081565 -0.001258 -0.038750 0.019505 -0.044126 0.123769 -0.058461 -0.003687 0.062149 10.973154 7.374411 1.772385 -2.587187 12.887711 -0.843980 12.657339 -0.000001 176 N 4.799165 12.688299 8.569774 -0.312342 40.085586 0.61248968E+03 0.15510102E+05 9.758075 7.979682 -0.155164 1.939682 0.999136 30.580626 87.906539 0.620421 0.389856 -1.094287 0.018499 -0.065370 -0.054758 0.087258 0.005561 -0.038338 0.015615 -0.051915 0.119353 -0.062238 0.004657 0.057582 10.924592 7.486752 1.369662 -2.095236 15.049085 0.634063 10.237938 -0.000001 177 N 8.116128 12.936723 7.533924 -0.297652 38.292345 0.59746946E+03 0.15033341E+05 9.481652 7.913933 -0.170684 1.945344 0.998170 30.099263 86.194653 0.619250 0.393098 -1.092226 -0.007853 0.041574 -0.073182 0.084532 -0.008346 -0.008540 -0.030812 -0.078011 0.023371 -0.046911 -0.008301 0.055212 10.385180 6.321217 -1.300791 -1.034856 11.402920 1.337776 13.431404 -0.000001 178 N 8.428006 11.960882 5.556716 -0.310122 42.012588 0.59406042E+03 0.14926516E+05 10.125003 7.884426 -0.143766 1.945798 0.998904 30.377688 86.936788 0.621209 0.392411 -1.092680 -0.011306 0.082676 0.008728 0.083900 -0.017118 -0.009164 -0.022284 -0.115248 0.030848 -0.067289 0.004021 0.063268 11.721774 6.034624 -1.839905 -1.249543 13.853655 3.879937 15.277042 -0.000001 179 N 9.537832 8.981748 2.900024 -0.309760 39.951997 0.60424017E+03 0.15260352E+05 9.799588 7.969942 -0.235931 1.919739 0.998037 30.449055 87.616377 0.615204 0.394214 -1.090467 0.026054 -0.010367 -0.076594 0.081565 0.001258 -0.038750 -0.019505 -0.044126 0.123769 -0.058461 -0.003687 0.062149 10.973154 7.374412 -1.772385 -2.587187 12.887711 0.843981 12.657340 -0.000001 180 N 10.014515 6.934501 2.176424 -0.312342 40.085582 0.61248960E+03 0.15510099E+05 9.758074 7.979682 -0.155164 1.939682 0.999136 30.580624 87.906533 0.620421 0.389856 -1.094287 0.018499 0.065370 -0.054758 0.087258 -0.005561 -0.038338 -0.015615 -0.051915 0.119353 -0.062238 0.004657 0.057582 10.924591 7.486751 -1.369661 -2.095236 15.049084 -0.634063 10.237938 -0.000002 181 N 2.314572 16.497477 7.533924 -0.297652 38.292345 0.59746946E+03 0.15033341E+05 9.481652 7.913933 -0.170684 1.945344 0.998170 30.099263 86.194653 0.619250 0.393098 -1.092226 0.007853 -0.041574 -0.073182 0.084532 -0.008346 0.008540 0.030812 -0.078010 0.023371 -0.046911 -0.008301 0.055212 10.385180 6.321217 -1.300791 1.034856 11.402920 -1.337776 13.431404 -0.000001 182 N 2.002694 17.473318 5.556716 -0.310122 42.012590 0.59406046E+03 0.14926517E+05 10.125004 7.884426 -0.143766 1.945798 0.998904 30.377689 86.936794 0.621209 0.392411 -1.092680 0.011306 -0.082676 0.008728 0.083900 -0.017118 0.009164 0.022284 -0.115248 0.030848 -0.067289 0.004021 0.063268 11.721774 6.034625 -1.839905 1.249543 13.853655 -3.879937 15.277043 -0.000001 183 N 0.892868 0.829652 2.900024 -0.309760 39.951999 0.60424020E+03 0.15260353E+05 9.799588 7.969942 -0.235931 1.919739 0.998037 30.449056 87.616380 0.615204 0.394214 -1.090467 -0.026054 0.010367 -0.076594 0.081565 0.001258 0.038750 0.019505 -0.044126 0.123769 -0.058461 -0.003687 0.062149 10.973154 7.374412 -1.772385 2.587187 12.887711 -0.843981 12.657340 -0.000001 184 N 0.416185 2.876899 2.176424 -0.312342 40.085580 0.61248956E+03 0.15510098E+05 9.758074 7.979682 -0.155164 1.939682 0.999136 30.580623 87.906531 0.620421 0.389856 -1.094287 -0.018499 -0.065370 -0.054758 0.087258 -0.005561 0.038338 0.015615 -0.051915 0.119353 -0.062238 0.004657 0.057582 10.924591 7.486751 -1.369661 2.095236 15.049084 0.634063 10.237938 -0.000001 185 N 2.900778 16.497477 11.646126 -0.297652 38.292346 0.59746946E+03 0.15033341E+05 9.481652 7.913933 -0.170684 1.945344 0.998170 30.099263 86.194652 0.619250 0.393098 -1.092226 -0.007853 -0.041574 0.073182 0.084532 0.008346 0.008540 -0.030812 -0.078011 0.023371 -0.046911 -0.008301 0.055212 10.385180 6.321217 1.300791 1.034856 11.402920 1.337776 13.431404 -0.000001 186 N 3.212656 17.473318 0.836634 -0.310122 42.012589 0.59406045E+03 0.14926517E+05 10.125003 7.884426 -0.143765 1.945798 0.998904 30.377688 86.936783 0.621209 0.392411 -1.092680 -0.011306 -0.082676 -0.008728 0.083900 0.017118 0.009164 -0.022284 -0.115248 0.030848 -0.067289 0.004021 0.063268 11.721773 6.034624 1.839905 1.249542 13.853654 3.879936 15.277041 -0.000001 187 N 4.322482 0.829652 3.493326 -0.309760 39.951993 0.60424010E+03 0.15260350E+05 9.799587 7.969942 -0.235931 1.919739 0.998037 30.449053 87.616368 0.615204 0.394214 -1.090467 0.026054 0.010367 0.076594 0.081565 -0.001258 0.038750 -0.019505 -0.044126 0.123769 -0.058461 -0.003687 0.062149 10.973153 7.374411 1.772385 2.587187 12.887710 0.843980 12.657339 -0.000001 188 N 4.799165 2.876899 4.216926 -0.312342 40.085581 0.61248960E+03 0.15510099E+05 9.758074 7.979682 -0.155164 1.939682 0.999136 30.580624 87.906534 0.620421 0.389856 -1.094287 0.018499 -0.065370 0.054758 0.087258 0.005561 0.038338 -0.015615 -0.051915 0.119353 -0.062238 0.004657 0.057582 10.924591 7.486751 1.369661 2.095236 15.049084 -0.634063 10.237938 -0.000002 189 N 7.529922 12.936723 11.646126 -0.297652 38.292346 0.59746946E+03 0.15033341E+05 9.481653 7.913933 -0.170684 1.945344 0.998170 30.099263 86.194653 0.619250 0.393098 -1.092226 0.007853 0.041574 0.073182 0.084532 0.008346 -0.008540 0.030812 -0.078011 0.023371 -0.046911 -0.008301 0.055212 10.385180 6.321217 1.300791 -1.034856 11.402920 -1.337776 13.431404 -0.000001 190 N 7.218044 11.960882 0.836634 -0.310122 42.012587 0.59406041E+03 0.14926516E+05 10.125002 7.884425 -0.143765 1.945798 0.998904 30.377687 86.936781 0.621209 0.392411 -1.092680 0.011306 0.082676 -0.008728 0.083900 0.017118 -0.009164 0.022284 -0.115248 0.030848 -0.067289 0.004021 0.063268 11.721773 6.034624 1.839905 -1.249542 13.853654 -3.879935 15.277040 -0.000001 191 N 6.108218 8.981748 3.493326 -0.309760 39.951993 0.60424010E+03 0.15260350E+05 9.799587 7.969942 -0.235931 1.919739 0.998037 30.449053 87.616368 0.615204 0.394214 -1.090467 -0.026054 -0.010367 0.076594 0.081565 -0.001258 -0.038750 0.019505 -0.044126 0.123769 -0.058461 -0.003687 0.062149 10.973153 7.374411 1.772385 -2.587187 12.887710 -0.843980 12.657339 -0.000001 192 N 5.631535 6.934501 4.216926 -0.312342 40.085581 0.61248960E+03 0.15510099E+05 9.758074 7.979682 -0.155164 1.939682 0.999136 30.580624 87.906532 0.620421 0.389856 -1.094287 -0.018499 0.065370 0.054758 0.087258 0.005561 -0.038338 0.015615 -0.051915 0.119353 -0.062238 0.004657 0.057582 10.924591 7.486751 1.369661 -2.095236 15.049084 0.634063 10.237937 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000034 The total net atomic charge of the unit cell is -0.000003 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= 32384 The rms potential error without charges in kcal/mol is= 1.53599 The rms potential error with partial charges in kcal/mol is= 0.53694 The RRMSE value at monopole order= 0.34957 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55589 The RRMSE value at monopole order with cloud penetration is= 0.36191 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68989 The RRMSE value at dipole order= 0.44915 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69994 The RRMSE value at dipole order with cloud penetration= 0.45569 ****************************************************** 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.