88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.910800 0.000000 0.000000 }, { 0.000000 9.022300 0.000000 }, { 0.000000 0.000000 15.683700 }] Y 3.481717 0.282669 6.212157 1.843364 Y 5.429083 4.228481 14.054007 1.843364 Y 7.937117 8.739631 1.629693 1.843364 Y 0.973683 4.793819 9.471543 1.843363 P 0.605845 1.150433 4.610851 1.419070 P 8.304955 3.360717 12.452701 1.419070 P 5.061245 7.871867 3.230999 1.419070 P 3.849555 5.661583 11.072849 1.419070 H 2.249086 1.300113 2.973630 0.174646 H 1.581667 2.706690 3.186928 0.154653 H 1.971069 3.976128 4.905861 0.138268 H 3.487687 4.149356 5.247766 0.152162 H 4.283422 3.396896 3.392384 0.132359 H 4.349361 1.855887 3.092826 0.156808 H 8.054472 2.428803 5.056425 0.433841 H 6.661714 3.211037 10.815480 0.174646 H 7.329133 1.804460 11.028778 0.154652 H 6.939731 0.535022 12.747711 0.138268 H 5.423113 0.361794 13.089616 0.152162 H 4.627378 1.114254 11.234234 0.132359 H 4.561439 2.655263 10.934676 0.156808 H 0.856328 2.082347 12.898275 0.433841 H 6.704486 7.722187 4.868220 0.174646 H 6.037067 6.315610 4.654922 0.154653 H 6.426469 5.046172 2.935989 0.138268 H 7.943087 4.872944 2.594084 0.152162 H 8.738822 5.625404 4.449466 0.132359 H 8.804761 7.166413 4.749024 0.156808 H 3.599072 6.593497 2.785425 0.433841 H 2.206314 5.811263 12.710070 0.174646 H 2.873733 7.217840 12.496772 0.154653 H 2.484331 8.487278 10.777839 0.138268 H 0.967713 8.660506 10.435934 0.152162 H 0.171978 7.908046 12.291316 0.132359 H 0.106039 6.367037 12.590874 0.156808 H 5.311728 6.939953 10.627275 0.433841 C 1.926515 1.923554 3.643324 -0.479220 C 2.734725 3.541253 5.316774 -0.288489 C 2.435322 3.326522 6.751833 0.699917 C 4.284313 2.516319 3.800161 -0.288766 C 5.480142 2.385496 4.739614 0.650748 C 6.984285 2.587596 11.485174 -0.479220 C 6.176075 0.969897 13.158624 -0.288490 C 6.475478 1.184628 14.593683 0.699917 C 4.626487 1.994831 11.642011 -0.288766 C 3.430658 2.125654 12.581464 0.650748 C 6.381915 7.098746 4.198526 -0.479220 C 7.190125 5.481047 2.525076 -0.288489 C 6.890722 5.695778 1.090017 0.699917 C 8.739713 6.505981 4.041689 -0.288766 C 1.024742 6.636804 3.102236 0.650748 C 2.528885 6.434704 12.040376 -0.479220 C 1.720675 8.052403 10.366926 -0.288489 C 2.020078 7.837672 8.931867 0.699917 C 0.171087 7.027469 11.883539 -0.288766 C 7.886058 6.896646 10.944086 0.650748 N 3.048385 2.318731 4.545136 -0.066556 N 5.862415 2.192419 12.386986 -0.066556 N 7.503785 6.703569 3.296714 -0.066556 N 1.407015 6.829881 11.138564 -0.066556 O 2.795318 2.209561 7.296214 -0.648909 O 1.853446 4.226045 7.382474 -0.605459 O 6.588646 2.855558 4.334975 -0.582176 O 5.339351 1.695290 5.805792 -0.661446 O 8.761099 2.246553 5.431265 -0.695777 O 8.598031 0.460137 3.648813 -0.837094 O 1.299195 0.231873 5.572575 -0.801944 O 6.115482 2.301589 15.138064 -0.648909 O 7.057354 0.285105 15.224324 -0.605459 O 2.322154 1.655592 12.176825 -0.582176 O 3.571449 2.815860 13.647642 -0.661446 O 0.149701 2.264597 13.273115 -0.695777 O 0.312769 4.051013 11.490663 -0.837094 O 7.611605 4.279277 13.414425 -0.801943 O 7.250718 6.812739 0.545636 -0.648909 O 6.308846 4.796255 0.459376 -0.605459 O 2.133246 6.166742 3.506875 -0.582176 O 0.883951 7.327010 2.036058 -0.661446 O 4.305699 6.775747 2.410585 -0.695777 O 4.142631 8.562163 4.193037 -0.837094 O 5.754595 8.790427 2.269275 -0.801944 O 1.660082 6.720711 8.387486 -0.648909 O 2.601954 8.737195 8.301226 -0.605458 O 6.777554 7.366708 11.348725 -0.582176 O 8.026849 6.206440 9.877908 -0.661446 O 4.605101 6.757703 10.252435 -0.695777 O 4.768169 4.971287 12.034887 -0.837094 O 3.156205 4.743023 10.111125 -0.801943 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 Y 3.481717 0.282669 6.212157 1.843364 148.096222 0.37426002E+04 0.13989201E+06 21.245028 18.819395 0.420324 1.872129 0.999791 68.788448 195.475193 0.461761 0.354870 -1.193314 0.051787 -0.120286 0.079837 0.153377 -0.045527 0.165001 0.106269 0.116998 -0.144791 -0.227435 0.030260 0.197175 23.396779 22.126682 -0.162090 -6.604239 20.625943 -1.610471 27.437713 -0.000003 2 Y 5.429083 4.228481 14.054007 1.843364 148.096221 0.37426002E+04 0.13989201E+06 21.245028 18.819394 0.420325 1.872129 0.999791 68.788450 195.475195 0.461761 0.354870 -1.193314 -0.051787 0.120287 0.079837 0.153378 -0.045528 -0.165001 -0.106268 0.116997 -0.144793 -0.227435 0.030260 0.197175 23.396778 22.126679 -0.162090 6.604239 20.625944 1.610471 27.437712 -0.000009 3 Y 7.937117 8.739631 1.629693 1.843364 148.096256 0.37426013E+04 0.13989206E+06 21.245032 18.819398 0.420324 1.872129 0.999791 68.788454 195.475222 0.461761 0.354870 -1.193314 0.051786 0.120287 -0.079837 0.153377 0.045527 -0.165001 0.106268 0.116997 -0.144792 -0.227434 0.030260 0.197175 23.396784 22.126683 0.162091 6.604240 20.625947 -1.610471 27.437721 -0.000000 4 Y 0.973683 4.793819 9.471543 1.843363 148.096220 0.37426003E+04 0.13989202E+06 21.245028 18.819395 0.420324 1.872129 0.999791 68.788448 195.475194 0.461761 0.354870 -1.193314 -0.051787 -0.120287 -0.079837 0.153378 0.045527 0.165001 -0.106268 0.116997 -0.144794 -0.227435 0.030260 0.197175 23.396779 22.126678 0.162092 -6.604238 20.625944 1.610471 27.437714 0.000003 5 P 0.605845 1.150433 4.610851 1.419070 62.692262 0.11454278E+04 0.33769336E+05 12.694853 10.658836 0.288458 1.904890 0.999732 45.725427 139.782659 0.558558 0.371949 -1.112153 -0.087645 -0.054336 0.090355 0.137106 0.020811 -0.007489 0.038453 -0.068486 -0.006115 -0.048485 -0.012911 0.061396 14.149967 17.576217 1.793627 3.129997 13.304602 1.855044 11.569083 0.000001 6 P 8.304955 3.360717 12.452701 1.419070 62.692258 0.11454278E+04 0.33769335E+05 12.694852 10.658835 0.288459 1.904890 0.999732 45.725422 139.782631 0.558558 0.371949 -1.112153 0.087645 0.054336 0.090355 0.137107 0.020811 0.007489 -0.038453 -0.068486 -0.006115 -0.048485 -0.012910 0.061396 14.149965 17.576214 1.793627 -3.129996 13.304601 -1.855044 11.569082 0.000001 7 P 5.061245 7.871867 3.230999 1.419070 62.692257 0.11454277E+04 0.33769331E+05 12.694850 10.658834 0.288460 1.904890 0.999732 45.725420 139.782616 0.558558 0.371949 -1.112153 -0.087645 0.054336 -0.090355 0.137106 -0.020811 0.007489 0.038453 -0.068486 -0.006115 -0.048486 -0.012911 0.061396 14.149964 17.576212 -1.793627 -3.129996 13.304599 1.855044 11.569081 0.000002 8 P 3.849555 5.661583 11.072849 1.419070 62.692266 0.11454280E+04 0.33769341E+05 12.694853 10.658836 0.288458 1.904890 0.999732 45.725426 139.782646 0.558558 0.371949 -1.112153 0.087645 -0.054336 -0.090355 0.137106 -0.020811 -0.007489 -0.038453 -0.068486 -0.006115 -0.048486 -0.012911 0.061396 14.149967 17.576215 -1.793628 3.129997 13.304602 -1.855044 11.569082 0.000001 9 H 2.249086 1.300113 2.973630 0.174646 0.977243 0.75748006E+01 0.73663628E+02 1.669158 1.643568 -1.103811 2.389442 0.997020 3.302019 9.327499 0.470965 1.337320 -0.698233 0.018083 -0.015908 -0.022002 0.032621 -0.002738 0.001419 0.005821 -0.000117 0.007943 -0.007087 0.000228 0.006858 1.673737 1.585180 -0.098365 -0.095296 1.807679 0.345205 1.628352 0.000001 10 H 1.581667 2.706690 3.186928 0.154653 0.977921 0.75607099E+01 0.72983208E+02 1.624900 1.606056 -0.830113 2.499651 0.999407 3.253961 8.952092 0.495970 1.279352 -0.710937 0.000964 0.025054 -0.010681 0.027253 0.000004 0.005147 0.002354 -0.000411 -0.010507 -0.007155 0.001878 0.005276 1.629516 1.560984 -0.230100 0.158688 1.851097 -0.181348 1.476468 0.000002 11 H 1.971069 3.976128 4.905861 0.138268 0.995632 0.76772552E+01 0.75930031E+02 1.749296 1.694369 -1.514993 2.164644 0.991951 3.927181 11.692135 0.441629 1.402301 -0.680741 -0.021511 0.008289 -0.012281 0.026120 -0.007321 0.004662 0.009906 0.011109 0.005164 -0.016594 0.008096 0.008497 1.782949 1.981324 -0.321517 0.286871 1.742833 -0.141876 1.624689 -0.000003 12 H 3.487687 4.149356 5.247766 0.152162 0.975528 0.74615962E+01 0.72348743E+02 1.673655 1.635407 -0.853125 2.498240 0.998569 3.345641 9.461808 0.469954 1.344161 -0.696778 0.023574 0.018297 -0.003000 0.029992 0.007813 -0.000644 0.008151 -0.000039 -0.009397 -0.011637 0.000014 0.011623 1.690287 1.901902 0.309565 -0.109842 1.721130 -0.011042 1.447828 -0.000001 13 H 4.283422 3.396896 3.392384 0.132359 0.965808 0.72329619E+01 0.69373660E+02 1.636890 1.588051 -0.769633 2.520216 0.999357 3.373690 9.394122 0.488409 1.307507 -0.703782 -0.005079 0.024297 -0.011991 0.027567 -0.003200 -0.002122 -0.003255 -0.000978 -0.021582 -0.008790 0.001858 0.006933 1.661681 1.469315 0.055360 -0.093151 2.053255 -0.275110 1.462474 -0.000002 14 H 4.349361 1.855887 3.092826 0.156808 0.961526 0.73511252E+01 0.71549384E+02 1.697957 1.653225 -1.129632 2.367339 0.996355 3.512472 10.200536 0.451349 1.394253 -0.685250 -0.000482 -0.020155 -0.025178 0.032255 0.003215 -0.001305 0.006294 0.004263 0.006100 -0.008561 0.002199 0.006362 1.715429 1.528995 -0.109092 -0.111097 1.895934 0.402686 1.721359 -0.000002 15 H 8.054472 2.428803 5.056425 0.433841 0.363765 0.20037583E+01 0.14459341E+02 0.968508 0.925601 -1.256502 2.446973 0.999819 2.285468 6.216187 0.529382 1.603369 -0.644908 -0.006943 0.004400 0.001218 0.008310 0.001060 -0.001260 0.002301 -0.008848 0.009984 -0.006462 0.001094 0.005368 0.992181 1.263123 -0.122355 0.132090 0.872024 -0.026127 0.841396 -0.000000 16 H 6.661714 3.211037 10.815480 0.174646 0.977243 0.75748007E+01 0.73663629E+02 1.669158 1.643568 -1.103811 2.389442 0.997020 3.302019 9.327499 0.470965 1.337320 -0.698233 -0.018083 0.015908 -0.022002 0.032621 -0.002738 -0.001419 -0.005821 -0.000117 0.007943 -0.007087 0.000228 0.006858 1.673737 1.585180 -0.098365 0.095296 1.807679 -0.345205 1.628352 0.000001 17 H 7.329133 1.804460 11.028778 0.154652 0.977922 0.75607200E+01 0.72983333E+02 1.624901 1.606057 -0.830114 2.499650 0.999407 3.253963 8.952101 0.495970 1.279353 -0.710937 -0.000964 -0.025054 -0.010681 0.027253 0.000004 -0.005147 -0.002354 -0.000411 -0.010507 -0.007155 0.001878 0.005276 1.629518 1.560986 -0.230100 -0.158688 1.851099 0.181349 1.476470 0.000002 18 H 6.939731 0.535022 12.747711 0.138268 0.995632 0.76772494E+01 0.75929964E+02 1.749296 1.694369 -1.514993 2.164644 0.991951 3.927180 11.692133 0.441629 1.402302 -0.680741 0.021511 -0.008289 -0.012281 0.026120 -0.007321 -0.004662 -0.009906 0.011109 0.005164 -0.016594 0.008096 0.008497 1.782948 1.981324 -0.321517 -0.286870 1.742833 0.141875 1.624689 -0.000003 19 H 5.423113 0.361794 13.089616 0.152162 0.975527 0.74615910E+01 0.72348679E+02 1.673654 1.635406 -0.853125 2.498240 0.998569 3.345640 9.461804 0.469954 1.344161 -0.696778 -0.023574 -0.018297 -0.003000 0.029992 0.007813 0.000644 -0.008151 -0.000040 -0.009397 -0.011637 0.000014 0.011623 1.690286 1.901901 0.309564 0.109842 1.721130 0.011042 1.447827 -0.000002 20 H 4.627378 1.114254 11.234234 0.132359 0.965808 0.72329669E+01 0.69373720E+02 1.636890 1.588052 -0.769633 2.520216 0.999357 3.373691 9.394126 0.488409 1.307507 -0.703782 0.005079 -0.024297 -0.011991 0.027567 -0.003200 0.002122 0.003255 -0.000978 -0.021582 -0.008790 0.001858 0.006933 1.661682 1.469315 0.055360 0.093151 2.053255 0.275110 1.462474 -0.000002 21 H 4.561439 2.655263 10.934676 0.156808 0.961525 0.73511210E+01 0.71549337E+02 1.697957 1.653225 -1.129631 2.367339 0.996355 3.512471 10.200535 0.451349 1.394253 -0.685250 0.000482 0.020155 -0.025178 0.032255 0.003215 0.001305 -0.006294 0.004263 0.006100 -0.008561 0.002199 0.006362 1.715429 1.528995 -0.109092 0.111097 1.895934 -0.402686 1.721359 -0.000002 22 H 0.856328 2.082347 12.898275 0.433841 0.363765 0.20037617E+01 0.14459370E+02 0.968508 0.925601 -1.256502 2.446973 0.999819 2.285469 6.216188 0.529383 1.603367 -0.644909 0.006943 -0.004400 0.001218 0.008310 0.001060 0.001260 -0.002301 -0.008848 0.009984 -0.006462 0.001094 0.005368 0.992181 1.263124 -0.122355 -0.132090 0.872025 0.026127 0.841396 -0.000000 23 H 6.704486 7.722187 4.868220 0.174646 0.977242 0.75747951E+01 0.73663562E+02 1.669158 1.643568 -1.103812 2.389442 0.997020 3.302018 9.327496 0.470965 1.337321 -0.698233 0.018083 0.015908 0.022002 0.032621 0.002738 -0.001419 0.005821 -0.000117 0.007943 -0.007086 0.000228 0.006858 1.673737 1.585180 0.098365 0.095296 1.807679 0.345205 1.628352 0.000001 24 H 6.037067 6.315610 4.654922 0.154653 0.977921 0.75607058E+01 0.72983159E+02 1.624899 1.606056 -0.830113 2.499651 0.999407 3.253960 8.952089 0.495970 1.279352 -0.710937 0.000964 -0.025054 0.010681 0.027253 -0.000004 -0.005147 0.002354 -0.000411 -0.010507 -0.007155 0.001878 0.005276 1.629516 1.560984 0.230100 -0.158688 1.851096 -0.181348 1.476468 0.000002 25 H 6.426469 5.046172 2.935989 0.138268 0.995632 0.76772539E+01 0.75930016E+02 1.749296 1.694369 -1.514993 2.164644 0.991951 3.927181 11.692135 0.441629 1.402301 -0.680741 -0.021511 -0.008289 0.012281 0.026120 0.007321 -0.004662 0.009906 0.011109 0.005164 -0.016594 0.008097 0.008497 1.782949 1.981324 0.321517 -0.286870 1.742833 -0.141876 1.624689 -0.000003 26 H 7.943087 4.872944 2.594084 0.152162 0.975527 0.74615906E+01 0.72348676E+02 1.673654 1.635406 -0.853125 2.498240 0.998569 3.345640 9.461805 0.469954 1.344161 -0.696778 0.023574 -0.018297 0.003000 0.029992 -0.007813 0.000644 0.008151 -0.000039 -0.009397 -0.011637 0.000014 0.011623 1.690286 1.901902 -0.309564 0.109842 1.721130 -0.011042 1.447827 -0.000002 27 H 8.738822 5.625404 4.449466 0.132359 0.965808 0.72329624E+01 0.69373663E+02 1.636890 1.588051 -0.769632 2.520217 0.999357 3.373690 9.394121 0.488409 1.307507 -0.703782 -0.005079 -0.024297 0.011991 0.027567 0.003200 0.002121 -0.003255 -0.000978 -0.021582 -0.008790 0.001858 0.006933 1.661681 1.469314 -0.055360 0.093151 2.053254 -0.275110 1.462473 -0.000003 28 H 8.804761 7.166413 4.749024 0.156808 0.961526 0.73511290E+01 0.71549430E+02 1.697957 1.653226 -1.129632 2.367339 0.996355 3.512473 10.200540 0.451349 1.394253 -0.685250 -0.000482 0.020155 0.025178 0.032255 -0.003215 0.001305 0.006294 0.004263 0.006100 -0.008561 0.002199 0.006362 1.715430 1.528996 0.109092 0.111097 1.895935 0.402686 1.721359 -0.000002 29 H 3.599072 6.593497 2.785425 0.433841 0.363765 0.20037600E+01 0.14459354E+02 0.968508 0.925601 -1.256501 2.446973 0.999819 2.285468 6.216184 0.529383 1.603367 -0.644909 -0.006943 -0.004400 -0.001218 0.008310 -0.001060 0.001260 0.002301 -0.008848 0.009984 -0.006462 0.001094 0.005368 0.992181 1.263123 0.122355 -0.132090 0.872024 -0.026127 0.841396 -0.000000 30 H 2.206314 5.811263 12.710070 0.174646 0.977243 0.75748001E+01 0.73663616E+02 1.669158 1.643568 -1.103812 2.389441 0.997020 3.302019 9.327496 0.470965 1.337320 -0.698233 -0.018083 -0.015908 0.022002 0.032621 0.002738 0.001419 -0.005821 -0.000117 0.007943 -0.007087 0.000228 0.006858 1.673737 1.585180 0.098365 -0.095296 1.807678 -0.345205 1.628352 0.000001 31 H 2.873733 7.217840 12.496772 0.154653 0.977921 0.75607090E+01 0.72983191E+02 1.624899 1.606055 -0.830112 2.499651 0.999407 3.253961 8.952089 0.495971 1.279351 -0.710937 -0.000964 0.025054 0.010681 0.027253 -0.000004 0.005147 -0.002354 -0.000411 -0.010507 -0.007155 0.001878 0.005276 1.629515 1.560983 0.230099 0.158688 1.851096 0.181348 1.476467 0.000002 32 H 2.484331 8.487278 10.777839 0.138268 0.995633 0.76772599E+01 0.75930088E+02 1.749296 1.694369 -1.514994 2.164643 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2.143832 1.130350 8.627190 0.821287 7.293211 -0.000002 38 C 2.734725 3.541253 5.316774 -0.288489 28.928728 0.45217816E+03 0.10834912E+05 8.375558 7.151749 -0.496787 1.830812 0.996175 30.952857 92.576633 0.602621 0.424176 -1.049599 0.028636 -0.058679 -0.048958 0.081610 0.004846 0.003174 0.058330 -0.001324 -0.020648 -0.059991 0.002198 0.057793 9.233698 7.591633 -0.799971 -1.463684 8.673141 1.576314 11.436320 -0.000003 39 C 2.435322 3.326522 6.751833 0.699917 21.717876 0.23542004E+03 0.48085242E+04 7.265958 5.522196 -0.206670 2.003668 0.999050 21.291046 59.468372 0.617343 0.485748 -1.011086 -0.001497 0.010090 0.054107 0.055061 0.069250 0.046200 0.000578 0.078886 -0.116293 -0.077665 -0.032507 0.110171 8.319673 5.021623 -2.047787 -1.712585 9.091052 1.478964 10.846343 -0.000001 40 C 4.284313 2.516319 3.800161 -0.288766 28.524587 0.45227299E+03 0.10808364E+05 8.222243 7.094594 -0.257313 1.902016 0.997280 30.812185 91.220583 0.614131 0.417336 -1.056739 -0.069704 -0.007387 0.011224 0.070987 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3.430658 2.125654 12.581464 0.650748 21.616561 0.26364424E+03 0.55338408E+04 7.238229 5.839967 -0.216968 1.987845 0.999414 22.232073 62.734574 0.601539 0.485103 -1.012479 -0.038806 0.017625 0.040911 0.059079 -0.044974 0.002196 -0.064560 -0.068531 0.010891 -0.072802 -0.021947 0.094748 8.041248 11.952292 1.570785 0.402342 5.689261 1.753411 6.482192 -0.000002 47 C 6.381915 7.098746 4.198526 -0.479220 31.368268 0.55681330E+03 0.13923961E+05 8.541973 7.714587 -0.208491 1.886324 0.998098 33.617264 99.623375 0.611091 0.400818 -1.074573 0.133598 -0.061656 0.007893 0.147351 -0.002164 -0.025968 0.043542 -0.021721 0.010620 -0.047227 -0.008472 0.055699 9.197500 11.672100 -2.143832 -1.130350 8.627190 0.821287 7.293211 -0.000002 48 C 7.190125 5.481047 2.525076 -0.288489 28.928730 0.45217818E+03 0.10834912E+05 8.375557 7.151748 -0.496787 1.830812 0.996175 30.952856 92.576624 0.602621 0.424176 -1.049599 0.028636 0.058679 0.048958 0.081610 -0.004846 -0.003174 0.058330 -0.001324 -0.020647 -0.059991 0.002198 0.057793 9.233698 7.591632 0.799971 1.463684 8.673141 1.576314 11.436320 -0.000003 49 C 6.890722 5.695778 1.090017 0.699917 21.717877 0.23542005E+03 0.48085244E+04 7.265959 5.522196 -0.206670 2.003668 0.999050 21.291047 59.468379 0.617343 0.485749 -1.011085 -0.001496 -0.010090 -0.054107 0.055061 -0.069250 -0.046200 0.000578 0.078887 -0.116293 -0.077665 -0.032507 0.110171 8.319674 5.021623 2.047787 1.712585 9.091053 1.478964 10.846344 -0.000001 50 C 8.739713 6.505981 4.041689 -0.288766 28.524582 0.45227288E+03 0.10808360E+05 8.222241 7.094592 -0.257311 1.902016 0.997281 30.812181 91.220564 0.614131 0.417336 -1.056739 -0.069704 0.007387 -0.011224 0.070987 0.008351 0.025296 0.011721 0.069390 -0.031273 -0.035271 -0.016994 0.052265 9.036229 12.589165 0.251111 0.883825 7.438360 0.114239 7.081161 -0.000006 51 C 1.024742 6.636804 3.102236 0.650748 21.616560 0.26364423E+03 0.55338405E+04 7.238229 5.839967 -0.216967 1.987845 0.999414 22.232071 62.734565 0.601539 0.485103 -1.012479 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0.48085255E+04 7.265960 5.522197 -0.206670 2.003668 0.999050 21.291049 59.468387 0.617343 0.485749 -1.011085 0.001497 0.010090 -0.054107 0.055061 -0.069250 0.046200 -0.000578 0.078886 -0.116293 -0.077665 -0.032507 0.110171 8.319674 5.021624 2.047787 -1.712585 9.091054 -1.478964 10.846346 -0.000001 55 C 0.171087 7.027469 11.883539 -0.288766 28.524588 0.45227299E+03 0.10808364E+05 8.222243 7.094594 -0.257312 1.902016 0.997281 30.812188 91.220602 0.614131 0.417336 -1.056739 0.069704 -0.007387 -0.011224 0.070987 0.008351 -0.025296 -0.011721 0.069390 -0.031274 -0.035271 -0.016994 0.052265 9.036231 12.589169 0.251111 -0.883826 7.438362 -0.114238 7.081163 -0.000006 56 C 7.886058 6.896646 10.944086 0.650748 21.616564 0.26364428E+03 0.55338416E+04 7.238229 5.839967 -0.216968 1.987845 0.999414 22.232073 62.734568 0.601539 0.485103 -1.012479 -0.038806 -0.017625 -0.040911 0.059079 0.044974 -0.002196 -0.064560 -0.068531 0.010891 -0.072802 -0.021947 0.094748 8.041248 11.952291 -1.570785 -0.402342 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-1.165509 3.085844 8.536387 -1.873537 9.158404 -0.000006 68 O 6.115482 2.301589 15.138064 -0.648909 36.442161 0.59302757E+03 0.14554223E+05 8.544702 7.438244 0.399899 2.151426 0.998578 28.792492 75.522390 0.713337 0.349862 -1.150744 0.012444 -0.042026 0.045977 0.063521 0.016678 -0.058153 0.046565 -0.025980 -0.289396 -0.131178 0.057201 0.073977 9.172090 5.829686 -1.884644 -0.320727 13.144882 1.541272 8.541702 -0.000004 69 O 7.057354 0.285105 15.224324 -0.605459 38.900860 0.49344127E+03 0.11526684E+05 8.934447 6.695990 0.751031 2.303771 0.998054 26.785199 67.782373 0.769506 0.340742 -1.162337 -0.058596 -0.005974 -0.043387 0.073155 0.004105 0.001465 -0.052207 0.027421 -0.150042 -0.079993 0.036924 0.043069 10.664989 6.699225 -3.137315 2.959773 12.190166 -6.415247 13.105575 0.000000 70 O 2.322154 1.655592 12.176825 -0.582176 34.240539 0.49488195E+03 0.11568406E+05 8.209946 6.738034 1.007268 2.385325 0.998921 26.798591 67.833012 0.761620 0.344030 -1.159585 -0.006344 0.027636 0.020843 0.035192 0.030475 0.030638 -0.020350 0.027271 -0.139183 -0.067858 0.008863 0.058995 9.256419 14.956864 2.351525 1.553229 7.215330 1.354851 5.597064 -0.000002 71 O 3.571449 2.815860 13.647642 -0.661446 30.091972 0.52455167E+03 0.12500251E+05 7.426181 6.945816 0.676897 2.240105 0.998828 28.655526 74.365295 0.745223 0.344897 -1.153433 -0.054987 -0.058269 -0.021917 0.083061 -0.008186 0.059416 0.009078 -0.132961 0.113504 -0.110145 0.046470 0.063675 7.562097 7.289846 0.881861 1.149838 6.915476 2.257367 8.480969 -0.000007 72 O 0.149701 2.264597 13.273115 -0.695777 27.771297 0.47253442E+03 0.11065736E+05 7.367929 6.787357 -0.101113 2.039890 0.995783 27.354028 72.386451 0.715418 0.365594 -1.126964 -0.022850 -0.020565 0.076696 0.082628 -0.043169 0.008939 -0.014234 -0.002984 -0.096699 -0.036353 -0.025828 0.062181 7.688181 9.891833 -1.979837 -0.325688 7.293787 -1.239018 5.878924 -0.000002 73 O 0.312769 4.051013 11.490663 -0.837094 50.338487 0.82466067E+03 0.21944053E+05 10.742924 8.837156 -0.059412 2.000858 0.996050 30.995561 84.229134 0.648162 0.355125 -1.148234 0.051535 0.061156 0.042043 0.090352 0.001084 0.006211 0.015711 -0.001109 0.013151 -0.015450 -0.003333 0.018783 12.264959 13.356388 4.564843 -5.649238 11.633631 -4.748283 11.804856 -0.000004 74 O 7.611605 4.279277 13.414425 -0.801943 37.774799 0.71405627E+03 0.18370916E+05 8.850173 8.256131 0.131177 2.066277 0.995061 30.269433 81.486873 0.665052 0.357974 -1.143326 0.050572 0.072931 0.061994 0.108258 -0.019222 -0.005311 -0.001718 -0.022217 0.015757 -0.025788 0.006114 0.019674 9.218993 9.962197 -1.165508 -3.085842 8.536383 1.873536 9.158399 -0.000006 75 O 7.250718 6.812739 0.545636 -0.648909 36.442147 0.59302726E+03 0.14554214E+05 8.544699 7.438242 0.399899 2.151426 0.998578 28.792487 75.522369 0.713337 0.349862 -1.150744 -0.012444 -0.042026 -0.045977 0.063521 -0.016678 -0.058153 -0.046565 -0.025980 -0.289396 -0.131178 0.057201 0.073977 9.172087 5.829684 1.884643 -0.320727 13.144879 -1.541272 8.541699 -0.000005 76 O 6.308846 4.796255 0.459376 -0.605459 38.900856 0.49344121E+03 0.11526682E+05 8.934446 6.695990 0.751031 2.303771 0.998054 26.785198 67.782369 0.769506 0.340742 -1.162337 0.058596 -0.005974 0.043387 0.073155 -0.004105 0.001465 0.052207 0.027421 -0.150042 -0.079993 0.036925 0.043069 10.664988 6.699225 3.137314 2.959773 12.190165 6.415246 13.105573 0.000000 77 O 2.133246 6.166742 3.506875 -0.582176 34.240536 0.49488193E+03 0.11568405E+05 8.209946 6.738034 1.007267 2.385325 0.998921 26.798591 67.833011 0.761620 0.344030 -1.159585 0.006344 0.027636 -0.020843 0.035192 -0.030475 0.030638 0.020350 0.027271 -0.139183 -0.067858 0.008863 0.058995 9.256418 14.956861 -2.351525 1.553229 7.215330 -1.354850 5.597064 -0.000003 78 O 0.883951 7.327010 2.036058 -0.661446 30.091948 0.52455111E+03 0.12500234E+05 7.426175 6.945811 0.676900 2.240106 0.998828 28.655518 74.365256 0.745223 0.344897 -1.153433 0.054987 -0.058269 0.021917 0.083061 0.008186 0.059416 -0.009078 -0.132961 0.113504 -0.110145 0.046470 0.063675 7.562092 7.289840 -0.881860 1.149837 6.915471 -2.257365 8.480964 -0.000007 79 O 4.305699 6.775747 2.410585 -0.695777 27.771284 0.47253413E+03 0.11065727E+05 7.367926 6.787354 -0.101112 2.039890 0.995783 27.354023 72.386425 0.715419 0.365594 -1.126964 0.022850 -0.020565 -0.076696 0.082628 0.043169 0.008939 0.014234 -0.002984 -0.096699 -0.036352 -0.025829 0.062181 7.688178 9.891828 1.979835 -0.325688 7.293784 1.239017 5.878921 -0.000002 80 O 4.142631 8.562163 4.193037 -0.837094 50.338508 0.82466107E+03 0.21944066E+05 10.742929 8.837159 -0.059413 2.000857 0.996050 30.995566 84.229162 0.648162 0.355125 -1.148234 -0.051535 0.061156 -0.042043 0.090352 -0.001084 0.006211 -0.015711 -0.001109 0.013151 -0.015450 -0.003333 0.018783 12.264964 13.356395 -4.564845 -5.649241 11.633635 4.748285 11.804862 -0.000004 81 O 5.754595 8.790427 2.269275 -0.801944 37.774810 0.71405651E+03 0.18370924E+05 8.850175 8.256133 0.131177 2.066277 0.995061 30.269437 81.486890 0.665052 0.357974 -1.143326 -0.050572 0.072931 -0.061994 0.108258 0.019222 -0.005311 0.001718 -0.022217 0.015757 -0.025788 0.006114 0.019674 9.218995 9.962200 1.165509 -3.085843 8.536385 -1.873536 9.158402 -0.000006 82 O 1.660082 6.720711 8.387486 -0.648909 36.442151 0.59302737E+03 0.14554217E+05 8.544700 7.438243 0.399899 2.151426 0.998578 28.792488 75.522376 0.713337 0.349862 -1.150744 0.012444 0.042026 -0.045977 0.063521 -0.016678 0.058153 0.046565 -0.025980 -0.289396 -0.131178 0.057201 0.073977 9.172088 5.829685 1.884643 0.320727 13.144880 1.541273 8.541701 -0.000005 83 O 2.601954 8.737195 8.301226 -0.605458 38.900836 0.49344092E+03 0.11526674E+05 8.934442 6.695988 0.751032 2.303771 0.998054 26.785192 67.782346 0.769506 0.340742 -1.162337 -0.058596 0.005974 0.043387 0.073155 -0.004105 -0.001465 -0.052207 0.027421 -0.150043 -0.079993 0.036925 0.043069 10.664984 6.699223 3.137313 -2.959772 12.190160 -6.415243 13.105568 0.000001 84 O 6.777554 7.366708 11.348725 -0.582176 34.240531 0.49488183E+03 0.11568402E+05 8.209944 6.738033 1.007269 2.385326 0.998921 26.798592 67.833007 0.761620 0.344030 -1.159586 -0.006344 -0.027636 -0.020843 0.035192 -0.030475 -0.030638 -0.020350 0.027271 -0.139182 -0.067858 0.008863 0.058995 9.256416 14.956859 -2.351525 -1.553229 7.215328 1.354850 5.597062 -0.000003 85 O 8.026849 6.206440 9.877908 -0.661446 30.091949 0.52455113E+03 0.12500235E+05 7.426175 6.945811 0.676899 2.240105 0.998828 28.655519 74.365259 0.745223 0.344897 -1.153433 -0.054987 0.058269 0.021917 0.083061 0.008186 -0.059416 0.009078 -0.132961 0.113504 -0.110145 0.046470 0.063675 7.562092 7.289840 -0.881860 -1.149837 6.915471 2.257366 8.480964 -0.000008 86 O 4.605101 6.757703 10.252435 -0.695777 27.771288 0.47253424E+03 0.11065731E+05 7.367927 6.787355 -0.101113 2.039890 0.995783 27.354025 72.386435 0.715418 0.365594 -1.126964 -0.022850 0.020565 -0.076696 0.082628 0.043169 -0.008939 -0.014235 -0.002984 -0.096699 -0.036353 -0.025829 0.062181 7.688179 9.891830 1.979836 0.325688 7.293785 -1.239017 5.878922 -0.000002 87 O 4.768169 4.971287 12.034887 -0.837094 50.338488 0.82466067E+03 0.21944053E+05 10.742925 8.837157 -0.059412 2.000858 0.996050 30.995561 84.229136 0.648162 0.355125 -1.148234 0.051535 -0.061156 -0.042043 0.090352 -0.001084 -0.006211 0.015711 -0.001109 0.013151 -0.015450 -0.003333 0.018783 12.264959 13.356390 -4.564844 5.649238 11.633632 -4.748283 11.804857 -0.000004 88 O 3.156205 4.743023 10.111125 -0.801943 37.774798 0.71405625E+03 0.18370916E+05 8.850173 8.256131 0.131177 2.066277 0.995061 30.269432 81.486871 0.665052 0.357974 -1.143326 0.050572 -0.072931 -0.061994 0.108258 0.019222 0.005311 -0.001718 -0.022218 0.015757 -0.025788 0.006114 0.019674 9.218993 9.962197 1.165508 3.085842 8.536383 1.873536 9.158399 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000222 The total net atomic charge of the unit cell is 0.000000 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= 16484 The rms potential error without charges in kcal/mol is= 8.50208 The rms potential error with partial charges in kcal/mol is= 0.77581 The RRMSE value at monopole order= 0.09125 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77798 The RRMSE value at monopole order with cloud penetration is= 0.09151 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60818 The RRMSE value at dipole order= 0.07153 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57047 The RRMSE value at dipole order with cloud penetration= 0.06710 ****************************************************** 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.