48 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.157000 0.000000 0.000000 }, { -4.078458 9.317043 0.000000 }, { 0.000000 0.000000 11.613000 }] Cu 4.078500 0.000000 2.903250 0.616187 Cu 4.078500 0.000000 8.709750 0.616195 H -2.039229 4.658521 9.270658 0.155085 H 2.039271 4.658521 8.148842 0.155426 H -2.039229 4.658521 2.342342 0.155085 H 2.039271 4.658521 3.464158 0.155426 C 5.445624 2.301310 10.226408 0.328438 C 5.810247 3.506935 10.919704 0.058811 C -1.367082 7.015733 10.226408 0.328438 C -1.731705 5.810108 10.919704 0.058811 C 2.711397 2.301310 7.193092 0.327383 C 2.346785 3.506935 6.499796 0.059581 C 1.367145 7.015733 7.193092 0.327383 C 1.731757 5.810108 6.499796 0.059581 C -1.367082 7.015733 1.386592 0.328439 C -1.731705 5.810108 0.693296 0.058821 C 5.445624 2.301310 1.386592 0.328439 C 5.810247 3.506935 0.693296 0.058821 C 1.367145 7.015733 4.419908 0.327385 C 1.731757 5.810108 5.113204 0.059589 C 2.711397 2.301310 4.419908 0.327384 C 2.346785 3.506935 5.113204 0.059589 C -2.039229 4.658521 10.200859 -0.082158 C 2.039271 4.658521 7.218641 -0.082941 C -2.039229 4.658521 1.412141 -0.082160 C 2.039271 4.658521 4.394359 -0.082943 N 5.109551 1.326747 9.736339 -0.355173 N -1.031009 7.990296 9.736339 -0.355173 N 3.047461 1.326747 7.683161 -0.353828 N 1.031081 7.990296 7.683161 -0.353828 N -1.031009 7.990296 1.876661 -0.355170 N 5.109551 1.326747 1.876661 -0.355170 N 1.031081 7.990296 3.929839 -0.353825 N 3.047461 1.326747 3.929839 -0.353825 P 2.039271 4.658521 0.000000 1.733039 P -2.039229 4.658521 5.806500 1.738466 F 2.766872 3.808807 10.502797 -0.435972 F 1.311670 5.508236 10.502797 -0.435972 F 1.311670 5.508236 1.110203 -0.435973 F 2.766872 3.808807 1.110203 -0.435973 F 3.266904 5.623767 0.000000 -0.440702 F 0.811638 3.693276 0.000000 -0.440702 F 5.390163 3.808807 6.916703 -0.437659 F -1.311621 5.508236 6.916703 -0.437659 F -1.311621 5.508236 4.696297 -0.437660 F 5.390163 3.808807 4.696297 -0.437660 F 4.890147 5.623767 5.806500 -0.439840 F -0.811605 3.693276 5.806500 -0.439840 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 4.078500 0.000000 2.903250 0.616187 101.776141 0.13228121E+04 0.38551143E+05 18.635082 12.685667 0.908425 2.140780 0.997551 46.441866 120.851006 0.460688 0.456205 -1.108265 -0.000000 -0.000000 -0.001461 0.001461 0.002412 -0.000000 -0.000000 -0.056317 -0.043768 -0.020967 -0.014589 0.035556 25.063386 15.300561 0.000789 -0.000000 41.395130 -0.000000 18.494466 0.000078 2 Cu 4.078500 0.000000 8.709750 0.616195 101.775152 0.13227968E+04 0.38550581E+05 18.634966 12.685592 0.908427 2.140783 0.997551 46.441618 120.850112 0.460690 0.456205 -1.108266 0.000000 0.000000 0.001461 0.001461 0.002412 0.000000 -0.000000 -0.056314 -0.043768 -0.020965 -0.014589 0.035555 25.063228 15.300473 0.000788 -0.000000 41.394854 0.000001 18.494357 0.000072 3 H -2.039229 4.658521 9.270658 0.155085 0.869328 0.59106558E+01 0.54371756E+02 1.566402 1.469359 -1.037990 2.414960 0.998438 3.298972 9.255599 0.486091 1.369781 -0.689615 0.000000 0.000000 -0.040841 0.040841 -0.000781 -0.000000 -0.000000 -0.005175 0.006953 -0.003862 0.001544 0.002318 1.614992 1.294729 0.054793 -0.000000 1.307600 -0.000000 2.242647 0.000004 4 H 2.039271 4.658521 8.148842 0.155426 0.866144 0.58855014E+01 0.54086336E+02 1.563217 1.466786 -1.034803 2.416999 0.998496 3.293467 9.237589 0.486206 1.370823 -0.689437 -0.000000 -0.000000 0.040965 0.040965 0.001257 -0.000000 0.000000 -0.005075 0.006780 -0.003962 0.001702 0.002260 1.611518 1.292726 -0.054656 -0.000000 1.305592 0.000000 2.236235 0.000004 5 H -2.039229 4.658521 2.342342 0.155085 0.869329 0.59106650E+01 0.54371875E+02 1.566405 1.469361 -1.037995 2.414958 0.998438 3.298977 9.255624 0.486089 1.369784 -0.689615 0.000000 -0.000000 0.040841 0.040841 -0.000781 -0.000000 -0.000000 -0.005175 0.006953 -0.003862 0.001544 0.002318 1.614995 1.294731 0.054793 0.000000 1.307602 0.000000 2.242651 0.000004 6 H 2.039271 4.658521 3.464158 0.155426 0.866145 0.58855157E+01 0.54086504E+02 1.563219 1.466788 -1.034807 2.416998 0.998496 3.293473 9.237612 0.486206 1.370824 -0.689437 -0.000000 -0.000000 -0.040965 0.040965 0.001257 0.000000 0.000000 -0.005074 0.006780 -0.003961 0.001702 0.002260 1.611520 1.292727 -0.054656 0.000000 1.305594 -0.000000 2.236238 0.000004 7 C 5.445624 2.301310 10.226408 0.328438 37.157002 0.31196394E+03 0.67702850E+04 10.020763 6.274978 0.156238 2.107817 0.999203 23.571532 65.739029 0.596283 0.473316 -1.027623 0.010279 0.045364 0.001688 0.046545 -0.039417 -0.027268 -0.083313 0.092448 0.091221 -0.125268 0.045330 0.079937 12.840401 7.632601 5.169937 3.080837 19.663583 8.379905 11.225021 0.000013 8 C 5.810247 3.506935 10.919704 0.058811 39.266568 0.41126795E+03 0.95065897E+04 10.109137 6.844624 -0.118233 1.988717 0.998165 26.326710 74.304055 0.620298 0.427175 -1.060665 -0.002425 0.012084 -0.017420 0.021339 -0.000754 0.003211 0.020176 0.000174 -0.034746 -0.025197 0.006087 0.019110 12.750270 7.507351 4.549863 0.596992 16.948779 1.589564 13.794680 0.000005 9 C -1.367082 7.015733 10.226408 0.328438 37.157005 0.31196399E+03 0.67702863E+04 10.020763 6.274978 0.156238 2.107817 0.999203 23.571535 65.739036 0.596283 0.473316 -1.027623 -0.010279 -0.045364 0.001688 0.046545 -0.039417 0.027268 0.083313 0.092448 0.091222 -0.125268 0.045330 0.079937 12.840400 7.632600 5.169936 -3.080837 19.663580 -8.379905 11.225021 0.000013 10 C -1.731705 5.810108 10.919704 0.058811 39.266580 0.41126822E+03 0.95065973E+04 10.109139 6.844626 -0.118232 1.988717 0.998165 26.326712 74.304059 0.620298 0.427175 -1.060665 0.002425 -0.012084 -0.017419 0.021339 -0.000754 -0.003211 -0.020176 0.000174 -0.034746 -0.025197 0.006087 0.019110 12.750272 7.507352 4.549865 -0.596993 16.948786 -1.589568 13.794677 0.000005 11 C 2.711397 2.301310 7.193092 0.327383 37.214483 0.31250603E+03 0.67847868E+04 10.028903 6.279256 0.151537 2.105773 0.999174 23.593246 65.806308 0.596265 0.473140 -1.027751 -0.009160 0.045974 -0.000535 0.046881 0.039246 -0.028092 0.083146 0.095113 0.094630 -0.126236 0.045829 0.080407 12.851750 7.638532 -5.175365 3.083747 19.682445 -8.387970 11.234274 0.000013 12 C 2.346785 3.506935 6.499796 0.059581 39.203038 0.41046661E+03 0.94831492E+04 10.097659 6.837317 -0.116757 1.989446 0.998131 26.300890 74.204471 0.620735 0.427095 -1.060747 0.001831 0.011059 0.017452 0.020742 0.000832 0.003893 -0.020183 0.001323 -0.033316 -0.025250 0.006464 0.018786 12.735035 7.498072 -4.543165 0.596312 16.927696 -1.587995 13.779338 0.000005 13 C 1.367145 7.015733 7.193092 0.327383 37.214486 0.31250607E+03 0.67847880E+04 10.028904 6.279257 0.151537 2.105773 0.999174 23.593248 65.806318 0.596265 0.473140 -1.027751 0.009160 -0.045974 -0.000536 0.046881 0.039246 0.028092 -0.083146 0.095113 0.094630 -0.126236 0.045829 0.080407 12.851751 7.638532 -5.175364 -3.083747 19.682446 8.387971 11.234277 0.000013 14 C 1.731757 5.810108 6.499796 0.059581 39.203048 0.41046685E+03 0.94831559E+04 10.097661 6.837319 -0.116757 1.989446 0.998131 26.300891 74.204474 0.620735 0.427095 -1.060747 -0.001831 -0.011059 0.017452 0.020742 0.000832 -0.003893 0.020183 0.001323 -0.033316 -0.025250 0.006464 0.018786 12.735038 7.498074 -4.543167 -0.596313 16.927703 1.587999 13.779336 0.000005 15 C -1.367082 7.015733 1.386592 0.328439 37.157052 0.31196445E+03 0.67702979E+04 10.020766 6.274980 0.156240 2.107817 0.999203 23.571554 65.739075 0.596283 0.473316 -1.027624 -0.010279 -0.045363 -0.001688 0.046544 -0.039417 -0.027268 -0.083313 0.092447 0.091221 -0.125267 0.045330 0.079937 12.840405 7.632602 5.169939 3.080837 19.663590 8.379908 11.225023 0.000016 16 C -1.731705 5.810108 0.693296 0.058821 39.266457 0.41126674E+03 0.95065546E+04 10.109118 6.844613 -0.118231 1.988718 0.998165 26.326662 74.303882 0.620299 0.427175 -1.060665 0.002425 -0.012085 0.017419 0.021339 -0.000754 0.003211 0.020175 0.000174 -0.034746 -0.025196 0.006087 0.019110 12.750243 7.507336 4.549852 0.596990 16.948745 1.589560 13.794648 0.000005 17 C 5.445624 2.301310 1.386592 0.328439 37.157054 0.31196446E+03 0.67702980E+04 10.020766 6.274979 0.156241 2.107817 0.999203 23.571555 65.739073 0.596283 0.473316 -1.027624 0.010279 0.045363 -0.001689 0.046544 -0.039417 0.027268 0.083313 0.092447 0.091221 -0.125267 0.045330 0.079937 12.840405 7.632602 5.169939 -3.080837 19.663590 -8.379907 11.225022 0.000016 18 C 5.810247 3.506935 0.693296 0.058821 39.266451 0.41126656E+03 0.95065493E+04 10.109116 6.844611 -0.118231 1.988718 0.998165 26.326663 74.303883 0.620299 0.427175 -1.060665 -0.002425 0.012085 0.017419 0.021339 -0.000754 -0.003211 -0.020175 0.000174 -0.034746 -0.025196 0.006087 0.019110 12.750241 7.507334 4.549851 -0.596988 16.948738 -1.589556 13.794651 0.000005 19 C 1.367145 7.015733 4.419908 0.327385 37.214525 0.31250646E+03 0.67847977E+04 10.028905 6.279257 0.151539 2.105774 0.999174 23.593265 65.806346 0.596265 0.473139 -1.027751 0.009159 -0.045974 0.000536 0.046880 0.039246 -0.028092 0.083146 0.095112 0.094630 -0.126236 0.045829 0.080407 12.851753 7.638532 -5.175366 3.083747 19.682450 -8.387972 11.234276 0.000016 20 C 1.731757 5.810108 5.113204 0.059589 39.202951 0.41046570E+03 0.94831224E+04 10.097643 6.837308 -0.116755 1.989447 0.998131 26.300852 74.204331 0.620736 0.427095 -1.060747 -0.001831 -0.011060 -0.017452 0.020742 0.000832 0.003893 -0.020183 0.001322 -0.033316 -0.025250 0.006463 0.018786 12.735014 7.498061 -4.543156 0.596310 16.927669 -1.587991 13.779311 0.000005 21 C 2.711397 2.301310 4.419908 0.327384 37.214526 0.31250645E+03 0.67847974E+04 10.028904 6.279257 0.151539 2.105774 0.999174 23.593265 65.806341 0.596265 0.473139 -1.027751 -0.009159 0.045974 0.000536 0.046880 0.039247 0.028092 -0.083146 0.095112 0.094630 -0.126236 0.045829 0.080407 12.851753 7.638532 -5.175366 -3.083747 19.682451 8.387972 11.234275 0.000015 22 C 2.346785 3.506935 5.113204 0.059589 39.202943 0.41046549E+03 0.94831164E+04 10.097641 6.837306 -0.116755 1.989447 0.998131 26.300852 74.204329 0.620736 0.427095 -1.060747 0.001831 0.011060 -0.017452 0.020742 0.000832 -0.003893 0.020183 0.001322 -0.033316 -0.025250 0.006463 0.018786 12.735011 7.498059 -4.543154 -0.596309 16.927661 1.587988 13.779314 0.000005 23 C -2.039229 4.658521 10.200859 -0.082158 34.034951 0.42484940E+03 0.99706778E+04 9.407524 7.067842 -0.083401 1.980911 0.996889 28.307383 82.378383 0.591898 0.440930 -1.044900 -0.000000 -0.000000 0.010659 0.010659 -0.029419 -0.000000 -0.000000 0.097951 -0.062690 -0.046683 -0.020897 0.067580 11.164592 7.150363 3.997819 -0.000001 14.794343 -0.000003 11.549069 0.000017 24 C 2.039271 4.658521 7.218641 -0.082941 34.165441 0.42685163E+03 0.10030446E+05 9.434726 7.087449 -0.125128 1.966432 0.996761 28.371047 82.643106 0.590648 0.441300 -1.044577 -0.000000 -0.000000 -0.011182 0.011182 0.027834 -0.000000 -0.000000 0.098105 -0.059445 -0.046492 -0.019815 0.066307 11.198560 7.172957 -4.014437 -0.000001 14.847135 0.000003 11.575587 0.000018 25 C -2.039229 4.658521 1.412141 -0.082160 34.035086 0.42485139E+03 0.99707364E+04 9.407547 7.067857 -0.083403 1.980909 0.996889 28.307453 82.378642 0.591897 0.440930 -1.044900 0.000000 -0.000000 -0.010658 0.010658 -0.029418 0.000000 -0.000000 0.097951 -0.062689 -0.046684 -0.020896 0.067580 11.164621 7.150381 3.997831 0.000001 14.794383 0.000003 11.549099 0.000018 26 C 2.039271 4.658521 4.394359 -0.082943 34.165557 0.42685333E+03 0.10030496E+05 9.434747 7.087463 -0.125129 1.966430 0.996761 28.371108 82.643338 0.590647 0.441300 -1.044577 0.000000 -0.000000 0.011182 0.011182 0.027833 -0.000000 0.000000 0.098105 -0.059444 -0.046492 -0.019815 0.066306 11.198587 7.172974 -4.014448 0.000001 14.847173 -0.000003 11.575614 0.000018 27 N 5.109551 1.326747 9.736339 -0.355173 50.649807 0.53876841E+03 0.13062504E+05 11.139337 7.433887 0.606944 2.181835 0.999626 29.558883 80.092371 0.656781 0.384646 -1.110604 -0.003376 -0.015734 -0.011534 0.019798 -0.058526 -0.027022 -0.087091 0.132544 0.084478 -0.149232 0.069676 0.079555 14.187546 9.053990 5.701696 3.606189 21.398301 8.569887 12.110348 0.000011 28 N -1.031009 7.990296 9.736339 -0.355173 50.649805 0.53876838E+03 0.13062503E+05 11.139337 7.433887 0.606944 2.181835 0.999626 29.558881 80.092368 0.656781 0.384646 -1.110604 0.003376 0.015733 -0.011534 0.019798 -0.058526 0.027022 0.087091 0.132544 0.084478 -0.149232 0.069677 0.079555 14.187547 9.053990 5.701696 -3.606189 21.398301 -8.569887 12.110349 0.000011 29 N 3.047461 1.326747 7.683161 -0.353828 50.587998 0.53794390E+03 0.13037661E+05 11.131507 7.428947 0.610881 2.183269 0.999630 29.536174 80.018772 0.656893 0.384724 -1.110536 0.003473 -0.017056 0.011545 0.020887 0.057978 -0.024575 0.086499 0.134119 0.088554 -0.148580 0.067892 0.080688 14.177237 9.047618 -5.697086 3.603126 21.382522 -8.562937 12.101570 0.000011 30 N 1.031081 7.990296 7.683161 -0.353828 50.588009 0.53794403E+03 0.13037665E+05 11.131509 7.428948 0.610880 2.183269 0.999630 29.536176 80.018784 0.656893 0.384724 -1.110536 -0.003473 0.017056 0.011545 0.020887 0.057978 0.024575 -0.086499 0.134118 0.088555 -0.148580 0.067891 0.080689 14.177240 9.047620 -5.697086 -3.603127 21.382527 8.562939 12.101573 0.000011 31 N -1.031009 7.990296 1.876661 -0.355170 50.649749 0.53876767E+03 0.13062480E+05 11.139323 7.433878 0.606945 2.181835 0.999626 29.558878 80.092326 0.656782 0.384645 -1.110604 0.003377 0.015733 0.011533 0.019797 -0.058526 -0.027022 -0.087091 0.132545 0.084478 -0.149232 0.069677 0.079556 14.187527 9.053978 5.701687 3.606182 21.398273 8.569874 12.110331 0.000010 32 N 5.109551 1.326747 1.876661 -0.355170 50.649751 0.53876766E+03 0.13062480E+05 11.139324 7.433879 0.606945 2.181835 0.999626 29.558876 80.092324 0.656782 0.384646 -1.110604 -0.003376 -0.015733 0.011533 0.019797 -0.058526 0.027022 0.087091 0.132545 0.084478 -0.149233 0.069677 0.079556 14.187529 9.053979 5.701688 -3.606183 21.398275 -8.569874 12.110331 0.000010 33 N 1.031081 7.990296 3.929839 -0.353825 50.587947 0.53794324E+03 0.13037641E+05 11.131494 7.428939 0.610881 2.183269 0.999630 29.536171 80.018734 0.656894 0.384723 -1.110536 -0.003473 0.017056 -0.011544 0.020886 0.057978 -0.024575 0.086500 0.134120 0.088555 -0.148581 0.067892 0.080689 14.177219 9.047607 -5.697077 3.603120 21.382496 -8.562925 12.101554 0.000010 34 N 3.047461 1.326747 3.929839 -0.353825 50.587943 0.53794317E+03 0.13037638E+05 11.131494 7.428939 0.610881 2.183269 0.999630 29.536168 80.018726 0.656894 0.384723 -1.110536 0.003473 -0.017056 -0.011544 0.020886 0.057978 0.024575 -0.086500 0.134119 0.088554 -0.148581 0.067892 0.080689 14.177219 9.047607 -5.697078 -3.603120 21.382496 8.562924 12.101553 0.000010 35 P 2.039271 4.658521 0.000000 1.733039 55.037997 0.95388382E+03 0.26959314E+05 12.071904 10.241676 0.039335 1.861247 0.999745 41.152843 124.598053 0.525551 0.412361 -1.080039 -0.000000 0.000000 0.000000 0.000000 0.001840 -0.000000 0.000000 -0.004583 0.002487 -0.003354 0.000829 0.002525 12.977023 15.881857 -1.022986 0.000000 9.826525 -0.000000 13.222687 0.000001 36 P -2.039229 4.658521 5.806500 1.738466 54.581255 0.94283464E+03 0.26559205E+05 12.004758 10.182402 0.053897 1.866639 0.999729 40.885471 123.427535 0.527267 0.412379 -1.080447 0.000000 0.000000 -0.000000 0.000000 0.006878 0.000000 -0.000000 -0.008409 0.005873 -0.009040 0.001958 0.007082 12.906875 15.790046 1.016016 0.000000 9.777271 0.000000 13.153309 0.000001 37 F 2.766872 3.808807 10.502797 -0.435972 19.649125 0.30938040E+03 0.63719301E+04 5.547704 5.297830 0.908449 2.470962 0.999059 21.300904 49.112527 0.874165 0.340200 -1.173572 0.022892 -0.029897 -0.034964 0.051384 -0.009753 -0.015647 0.008935 -0.002610 0.039493 -0.018341 -0.008125 0.026467 5.677213 5.808984 -1.112571 -1.191841 4.663558 1.233593 6.559097 -0.000001 38 F 1.311670 5.508236 10.502797 -0.435972 19.649129 0.30938052E+03 0.63719333E+04 5.547704 5.297831 0.908449 2.470962 0.999059 21.300906 49.112533 0.874165 0.340200 -1.173572 -0.022892 0.029897 -0.034964 0.051384 -0.009753 0.015647 -0.008935 -0.002610 0.039494 -0.018341 -0.008125 0.026467 5.677214 5.808984 -1.112572 1.191840 4.663560 -1.233593 6.559097 -0.000001 39 F 1.311670 5.508236 1.110203 -0.435973 19.649155 0.30938105E+03 0.63719471E+04 5.547710 5.297836 0.908447 2.470961 0.999059 21.300919 49.112578 0.874164 0.340200 -1.173572 -0.022892 0.029896 0.034964 0.051384 -0.009753 -0.015647 0.008935 -0.002610 0.039494 -0.018342 -0.008125 0.026467 5.677219 5.808991 -1.112574 -1.191842 4.663565 1.233594 6.559103 -0.000001 40 F 2.766872 3.808807 1.110203 -0.435973 19.649159 0.30938109E+03 0.63719482E+04 5.547711 5.297837 0.908446 2.470960 0.999059 21.300920 49.112584 0.874164 0.340200 -1.173572 0.022892 -0.029896 0.034964 0.051384 -0.009753 0.015647 -0.008934 -0.002610 0.039494 -0.018342 -0.008125 0.026467 5.677221 5.808992 -1.112574 1.191843 4.663565 -1.233595 6.559106 -0.000000 41 F 3.266904 5.623767 0.000000 -0.440702 17.689787 0.27658896E+03 0.55578015E+04 5.158664 4.996591 0.527499 2.326188 0.998654 21.484385 49.466718 0.900521 0.338489 -1.171124 0.043546 0.035316 -0.000000 0.056067 0.016768 -0.000000 -0.000000 0.000307 -0.028185 -0.012071 -0.009395 0.021466 5.248891 7.247912 1.284423 -0.000000 4.497453 -0.000000 4.001307 0.000005 42 F 0.811638 3.693276 0.000000 -0.440702 17.689784 0.27658887E+03 0.55577992E+04 5.158663 4.996590 0.527499 2.326189 0.998654 21.484383 49.466713 0.900521 0.338489 -1.171124 -0.043546 -0.035316 -0.000000 0.056067 0.016768 0.000000 0.000000 0.000307 -0.028185 -0.012071 -0.009395 0.021466 5.248891 7.247914 1.284423 0.000000 4.497452 0.000000 4.001307 0.000005 43 F 5.390163 3.808807 6.916703 -0.437659 19.667202 0.30974477E+03 0.63814161E+04 5.552508 5.301960 0.900958 2.468503 0.998967 21.309857 49.143416 0.873560 0.340330 -1.173441 -0.023170 -0.029898 0.035875 0.052132 0.010580 -0.015474 -0.009643 -0.002468 0.037972 -0.018476 -0.008370 0.026846 5.682531 5.814132 1.114294 -1.193796 4.667406 -1.235635 6.566057 -0.000001 44 F -1.311621 5.508236 6.916703 -0.437659 19.667204 0.30974483E+03 0.63814177E+04 5.552508 5.301960 0.900958 2.468503 0.998967 21.309858 49.143418 0.873560 0.340330 -1.173441 0.023170 0.029898 0.035875 0.052132 0.010580 0.015474 0.009643 -0.002468 0.037972 -0.018476 -0.008370 0.026846 5.682531 5.814132 1.114294 1.193795 4.667407 1.235635 6.566056 -0.000001 45 F -1.311621 5.508236 4.696297 -0.437660 19.667232 0.30974541E+03 0.63814329E+04 5.552514 5.301966 0.900956 2.468502 0.998967 21.309871 49.143465 0.873560 0.340330 -1.173441 0.023170 0.029897 -0.035875 0.052132 0.010580 -0.015474 -0.009643 -0.002468 0.037972 -0.018476 -0.008370 0.026846 5.682538 5.814139 1.114296 -1.193796 4.667412 -1.235636 6.566063 -0.000001 46 F 5.390163 3.808807 4.696297 -0.437660 19.667235 0.30974542E+03 0.63814332E+04 5.552515 5.301966 0.900955 2.468501 0.998967 21.309872 49.143470 0.873560 0.340330 -1.173441 -0.023170 -0.029897 -0.035875 0.052132 0.010580 0.015474 0.009643 -0.002468 0.037972 -0.018476 -0.008370 0.026846 5.682539 5.814140 1.114296 1.193798 4.667412 1.235637 6.566065 -0.000001 47 F 4.890147 5.623767 5.806500 -0.439840 17.684617 0.27650031E+03 0.55557771E+04 5.159613 4.997312 0.529137 2.326874 0.998860 21.478055 49.456944 0.900012 0.338695 -1.170903 -0.041916 0.034482 0.000000 0.054277 -0.018412 -0.000000 0.000000 0.001842 -0.031669 -0.013157 -0.010556 0.023713 5.250051 7.249927 -1.285405 -0.000000 4.498426 0.000000 4.001799 0.000005 48 F -0.811605 3.693276 5.806500 -0.439840 17.684620 0.27650032E+03 0.55557775E+04 5.159613 4.997312 0.529136 2.326874 0.998860 21.478056 49.456949 0.900012 0.338695 -1.170903 0.041916 -0.034482 0.000000 0.054277 -0.018412 0.000000 -0.000000 0.001842 -0.031669 -0.013157 -0.010556 0.023713 5.250052 7.249930 -1.285405 0.000000 4.498426 -0.000000 4.001800 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000491 The total net atomic charge of the unit cell is -0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 26966 The rms potential error without charges in kcal/mol is= 2.50489 The rms potential error with partial charges in kcal/mol is= 0.39642 The RRMSE value at monopole order= 0.15826 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39065 The RRMSE value at monopole order with cloud penetration is= 0.15595 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23549 The RRMSE value at dipole order= 0.09401 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23364 The RRMSE value at dipole order with cloud penetration= 0.09328 ****************************************************** 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.