272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.714500 0.000000 0.000000 }, { -3.059689 18.462687 0.000000 }, { -3.059689 -3.608481 18.106620 }] Ni 3.148781 2.172763 5.790678 0.985965 Ni 4.668837 3.965460 3.262632 0.972750 Ni 1.628724 5.002432 4.526655 0.985966 Ni 9.446342 12.681443 12.315942 0.984308 Ni 7.926285 10.888746 14.843988 0.984296 Ni 10.966398 9.851774 13.579965 0.984307 H 4.023754 10.839311 12.618503 0.116366 H 1.909194 11.642912 12.004689 0.118609 H 3.570118 15.276944 11.492272 0.105792 H 5.659060 14.438716 11.964854 0.108496 H 2.095307 15.477664 9.947777 0.123353 H 1.590087 -0.556955 9.677988 0.129551 H 1.616578 1.147282 8.195056 0.088184 H 9.460769 5.646499 13.096518 0.116324 H 9.057660 3.436294 13.764653 0.118598 H 7.589633 4.876586 17.228449 0.105813 H 7.866963 7.039979 16.498752 0.108449 H 6.297725 3.167561 17.123431 0.123344 H 9.211053 3.138256 1.345322 0.129260 H 7.443351 2.872160 2.726857 0.087913 H 10.035608 11.252934 8.097280 0.116364 H 11.174111 11.033003 6.060286 0.118623 H 14.487696 10.094090 8.149790 0.105778 H 13.319220 10.181559 10.128843 0.108487 H 14.926836 8.857338 6.453199 0.123363 H -0.809429 9.202541 3.340671 0.129526 H 0.867546 7.688643 3.349725 0.088046 H 11.916764 -1.923141 14.541427 0.116324 H 10.778261 0.031584 15.155241 0.118600 H 7.464676 -2.201131 15.667658 0.105812 H 5.573463 14.337766 15.195076 0.108449 H 7.025536 -0.778980 17.212153 0.123345 H 4.047301 2.340989 17.481942 0.129259 H 5.430015 5.644704 0.858254 0.087913 H -3.845571 12.024677 14.063412 0.116364 H -1.731011 12.783715 13.395277 0.118622 H -3.391935 13.996511 9.931481 0.105777 H 13.233623 13.369213 10.661178 0.108487 H -1.917124 15.550449 10.036499 0.123364 H 1.647785 16.289594 7.707988 0.129528 H 4.680983 -0.385672 6.326453 0.088046 H 12.491603 14.149441 0.956030 0.116367 H 12.894712 13.062214 2.993024 0.118608 H 14.362739 9.946721 0.903520 0.105794 H 11.025720 7.476693 17.031087 0.108495 H 15.654647 9.715690 2.600111 0.123353 H 15.801008 6.721090 5.712639 0.129550 H -1.145790 5.314191 5.703585 0.088183 H 8.571368 4.014895 5.488117 0.116276 H 10.685928 3.211294 6.101931 0.118103 H 9.025004 -0.422738 6.614348 0.105027 H 6.936062 0.415490 6.141766 0.108730 H 10.499815 -0.623458 8.158843 0.123024 H 11.005035 15.411161 8.428632 0.130692 H 10.978544 13.706924 9.911564 0.088619 H 3.134353 9.207707 5.010102 0.116167 H 3.537462 11.417912 4.341967 0.117991 H 5.005489 9.977620 0.878171 0.105064 H 4.728159 7.814227 1.607868 0.108857 H 6.297397 11.686645 0.983189 0.123081 H 3.384069 11.715950 16.761298 0.130701 H 5.151771 11.982046 15.379763 0.088638 H 2.559514 3.601272 10.009340 0.116049 H 1.421011 3.821203 12.046334 0.117946 H -1.892574 4.760116 9.956830 0.104913 H -0.724098 4.672647 7.977777 0.108619 H -2.331714 5.996868 11.653421 0.123058 H 13.404551 5.651665 14.765949 0.130699 H 11.727576 7.165563 14.756895 0.088639 H 0.678358 16.777347 3.565193 0.116165 H 1.816861 14.822622 2.951379 0.117989 H 5.130446 17.055337 2.438962 0.105065 H 7.021659 0.516440 2.911544 0.108857 H 5.569586 15.633186 0.894467 0.123081 H 8.547821 12.513217 0.624678 0.130702 H 7.165107 9.209502 17.248366 0.088637 H 16.440693 2.829529 4.043208 0.116050 H 14.326133 2.070491 4.711343 0.117947 H 15.987057 0.857695 8.175139 0.104913 H -0.638501 1.484993 7.445442 0.108619 H 14.512246 -0.696243 8.070121 0.123058 H 10.947337 -1.435388 10.398632 0.130698 H 7.914139 15.239878 11.780167 0.088640 H 0.103519 0.704765 17.150590 0.116276 H -0.299590 1.791992 15.113596 0.118103 H -1.767617 4.907485 17.203100 0.105026 H 1.569402 7.377513 1.075533 0.108731 H -3.059525 5.138516 15.506509 0.123025 H -3.205886 8.133116 12.393981 0.130693 H 13.740912 9.540015 12.403035 0.088619 C 6.436073 11.989242 12.555130 0.604944 C 5.073345 12.525204 12.274478 -0.015943 C 3.939755 11.740070 12.332419 -0.104854 C 2.662993 12.220710 11.986582 -0.131200 C 2.522660 13.542803 11.624450 0.046167 C 3.659538 14.349472 11.671527 -0.146763 C 4.906756 13.858266 11.968476 -0.104703 C 1.230334 14.097788 11.146435 0.228576 C 1.258299 15.148250 10.257400 -0.247522 C 2.237077 -0.553167 8.982694 -0.193623 C 2.267454 0.458204 8.104523 0.113192 C 8.783331 7.979453 14.211886 0.604969 C 8.631248 6.572935 14.682658 -0.016067 C 9.024028 5.488977 13.923991 -0.104912 C 8.805491 4.158584 14.327768 -0.131246 C 8.223142 3.919828 15.553587 0.046334 C 7.927279 5.023181 16.353899 -0.146786 C 8.105384 6.316926 15.930204 -0.104785 C 7.864930 2.550513 16.004441 0.228430 C 6.797653 2.401987 16.860885 -0.247690 C 8.431834 3.664936 1.213144 -0.193889 C 7.382211 3.521781 2.033373 0.112073 C 10.775669 10.688901 10.603237 0.604941 C 11.527215 10.659292 9.315856 -0.015942 C 10.937980 10.959780 8.104523 -0.104843 C 11.620894 10.851437 6.878705 -0.131174 C 12.948141 10.481101 6.884137 0.046172 C 13.558084 10.282283 8.122630 -0.146788 C 12.869577 10.348716 9.308613 -0.104722 C 13.706945 10.243753 5.629348 0.228566 C 14.738700 9.332905 5.651076 -0.247521 C -0.911470 8.395784 3.831361 -0.193674 C 0.081326 7.496375 3.851278 0.112935 C 8.117014 13.971680 14.604800 0.604971 C 7.365468 15.228446 14.885452 -0.016067 C 11.014392 -1.987540 14.827511 -0.104912 C 10.331478 -0.806538 15.173348 -0.131247 C 9.004231 -0.884247 15.535480 0.046334 C 8.394288 -2.137713 15.488403 -0.146786 C 6.023106 15.174848 15.191454 -0.104786 C 8.245427 0.299954 16.013495 0.228429 C 7.213672 0.100622 16.902530 -0.247690 C 7.209031 5.310566 0.070616 -0.193889 C 6.216235 5.115246 0.948787 0.112073 C 12.456610 12.311579 12.948044 0.604941 C 13.819338 12.691571 12.477272 -0.015943 C -3.761572 12.481295 13.235939 -0.104844 C -2.484810 12.914401 12.832162 -0.131174 C -2.344477 13.527949 11.606343 0.046172 C -3.481355 13.639441 10.806031 -0.146788 C 13.985927 13.252214 11.229726 -0.104722 C -1.052151 14.105215 11.155489 0.228566 C -1.080116 15.182414 10.299045 -0.247520 C 4.060484 -1.490468 7.840166 -0.193674 C 4.030107 -0.431563 7.019937 0.112935 C 10.109352 9.903072 16.556693 0.604943 C 10.261435 9.166480 17.844074 -0.015942 C 12.928344 13.307140 0.948787 -0.104854 C 13.146881 12.651128 2.174605 -0.131200 C 13.729230 11.402286 2.169173 0.046167 C 14.025093 10.833056 0.930680 -0.146764 C 10.787299 7.892957 17.851317 -0.104702 C 14.087442 10.692498 3.423962 0.228576 C 15.154719 9.823543 3.402234 -0.247522 C -2.134273 6.953658 5.221949 -0.193623 C -1.084650 6.121267 5.202032 0.113192 C 6.159049 2.864964 5.551490 0.604101 C 7.521777 2.329002 5.832142 -0.013578 C 8.655367 3.114136 5.774201 -0.105240 C 9.932129 2.633496 6.120038 -0.132073 C 10.072462 1.311403 6.482170 0.044519 C 8.935584 0.504734 6.435093 -0.147782 C 7.688366 0.995940 6.138144 -0.104801 C 11.364788 0.756418 6.960185 0.229326 C 11.336823 -0.294044 7.849220 -0.248410 C 10.358045 15.407373 9.123926 -0.192286 C 10.327668 14.396002 10.002097 0.111925 C 3.811791 6.874753 3.894734 0.603986 C 3.963874 8.281271 3.423962 -0.013813 C 3.571094 9.365229 4.182629 -0.105794 C 3.789631 10.695622 3.778852 -0.132184 C 4.371980 10.934378 2.553033 0.044379 C 4.667843 9.831025 1.752721 -0.147818 C 4.489738 8.537280 2.176416 -0.104452 C 4.730192 12.303693 2.102179 0.229392 C 5.797469 12.452219 1.245735 -0.248339 C 4.163288 11.189270 16.893476 -0.192259 C 5.212911 11.332425 16.073247 0.111957 C 1.819453 4.165305 7.503383 0.605119 C 1.067907 4.194914 8.790764 -0.014850 C 1.657142 3.894426 10.002097 -0.105467 C 0.974228 4.002769 11.227915 -0.132318 C -0.353019 4.373105 11.222483 0.044177 C -0.962962 4.571923 9.983990 -0.147959 C -0.274455 4.505490 8.798007 -0.104603 C -1.111823 4.610453 12.477272 0.229496 C -2.143578 5.521301 12.455544 -0.248309 C 13.506592 6.458422 14.275259 -0.192275 C 12.513796 7.357831 14.255342 0.111953 C 4.478108 0.882526 3.501820 0.603986 C 5.229654 -0.374240 3.221168 -0.013813 C 1.580730 16.841746 3.279109 -0.105794 C 2.263644 15.660744 2.933272 -0.132184 C 3.590891 15.738453 2.571140 0.044379 C 4.200834 16.991919 2.618217 -0.147819 C 6.572016 -0.320642 2.915166 -0.104452 C 4.349695 14.554252 2.093125 0.229392 C 5.381450 14.753584 1.204090 -0.248339 C 5.386091 9.543640 18.036004 -0.192259 C 6.378887 9.738960 17.157833 0.111958 C 0.138512 2.542627 5.158576 0.605119 C -1.224216 2.162635 5.629348 -0.014850 C 16.356694 2.372911 4.870681 -0.105467 C 15.079932 1.939805 5.274458 -0.132318 C 14.939599 1.326257 6.500277 0.044177 C 16.076477 1.214765 7.300589 -0.147959 C -1.390805 1.601992 6.876894 -0.104604 C 13.647273 0.748991 6.951131 0.229496 C 13.675238 -0.328208 7.807575 -0.248309 C 8.534638 16.344674 10.266454 -0.192275 C 8.565015 15.285769 11.086683 0.111953 C 2.485770 4.951134 1.549927 0.604102 C 2.333687 5.687726 0.262546 -0.013578 C -0.333222 1.547066 17.157833 -0.105239 C -0.551759 2.203078 15.932015 -0.132073 C -1.134108 3.451920 15.937447 0.044519 C -1.429971 4.021150 17.175940 -0.147782 C 1.807823 6.961249 0.255303 -0.104801 C -1.492320 4.161708 14.682658 0.229326 C -2.559597 5.030663 14.704386 -0.248410 C 14.729395 7.900548 12.884671 -0.192286 C 13.679772 8.732939 12.904588 0.111924 C 0.089092 15.732561 9.812883 0.119656 C 3.148781 -1.597875 8.884013 0.119861 C 6.446066 1.158567 17.347047 0.120063 C 8.388739 4.581932 0.169297 0.118697 C 15.506306 9.103733 4.526655 0.119656 C -2.091178 8.156597 4.526655 0.119860 C 12.506031 -0.878355 8.293737 0.117449 C 9.446341 16.452081 9.222607 0.122437 C 6.149056 13.695639 0.759573 0.117490 C 4.206383 10.272274 17.937323 0.122405 C -2.911184 5.750473 13.579965 0.117450 C 14.686300 6.697609 13.579965 0.122437 N 3.148781 0.560685 7.113186 -0.181975 N 0.089092 13.567379 11.589142 -0.347309 N 6.259223 4.229023 1.940124 -0.180119 N 8.582114 1.512559 15.570788 -0.347722 N 0.038338 6.350946 4.526655 -0.181976 N 13.370258 10.914923 4.526655 -0.347309 N 9.446342 14.293521 10.993434 -0.177308 N 12.506031 1.286827 6.517478 -0.346311 N 6.335899 10.625183 16.166496 -0.177281 N 4.013008 13.341647 2.535832 -0.346363 N 12.556784 8.503260 13.579965 -0.177307 N -0.775136 3.939283 13.579965 -0.346311 O 6.550319 10.962374 13.276679 -0.533819 O 7.386250 12.644805 12.059733 -0.532753 O 9.660762 8.240667 13.345846 -0.533828 O 8.022274 8.816464 14.757982 -0.532739 O 9.743939 11.407318 10.690148 -0.533827 O 11.267063 9.998899 11.530839 -0.532747 O 9.148744 14.026857 13.883251 -0.533827 O 7.625620 12.927109 15.100197 -0.532739 O 12.342364 11.403247 13.814084 -0.533827 O 11.506433 12.925549 12.401948 -0.532748 O 9.231921 10.803463 16.469782 -0.533819 O 10.870409 9.531100 15.629091 -0.532753 O 6.044803 3.891832 4.829941 -0.539193 O 5.208872 2.209401 6.046887 -0.538382 O 2.934360 6.613539 4.760774 -0.538439 O 4.572848 6.037742 3.348638 -0.539940 O 2.851183 3.446888 7.416472 -0.541843 O 1.328059 4.855307 6.575781 -0.540267 O 3.446378 0.827349 4.223369 -0.538439 O 4.969502 1.927097 3.006423 -0.539939 O 0.252758 3.450959 4.292536 -0.541843 O 1.088689 1.928657 5.704672 -0.540268 O 3.363201 4.050743 1.636838 -0.539193 O 1.724713 5.323106 2.477529 -0.538382 O 3.148780 3.713552 4.526655 -0.649781 O 9.446342 11.140655 13.579965 -0.691432 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 Ni 3.148781 2.172763 5.790678 0.985965 99.179935 0.17279936E+04 0.53033708E+05 16.857784 13.097320 0.685838 2.139389 0.992445 42.132069 107.108833 0.536096 0.372267 -1.183751 -0.000099 0.047043 -0.038356 0.060698 0.017760 0.019197 0.041069 0.033626 0.000435 -0.050360 -0.002230 0.052589 22.723468 26.752940 -4.231159 -5.163521 21.401217 -3.485855 20.016246 1.477007 2 Ni 4.668837 3.965460 3.262632 0.972750 99.668709 0.17377924E+04 0.53418205E+05 16.924315 13.143974 0.693329 2.140054 0.992325 42.297068 107.667414 0.534476 0.372809 -1.183136 -0.046402 -0.007690 0.038586 0.060838 0.003528 0.038956 0.020484 -0.049686 -0.011446 -0.054745 0.009207 0.045538 22.820720 23.010938 -4.894136 -2.612073 25.354307 -5.689695 20.096914 -1.521899 3 Ni 1.628724 5.002432 4.526655 0.985966 99.179815 0.17279904E+04 0.53033590E+05 16.857781 13.097315 0.685836 2.139389 0.992445 42.132029 107.108750 0.536095 0.372267 -1.183751 0.046165 -0.039408 0.000050 0.060698 0.034662 0.016304 0.021427 -0.010056 0.091758 -0.050358 -0.002231 0.052589 22.723464 22.915210 -1.592275 -5.286112 22.381273 -6.229460 22.873910 1.477018 4 Ni 9.446342 12.681443 12.315942 0.984308 99.160672 0.17273403E+04 0.53025933E+05 16.886950 13.119886 0.645047 2.126932 0.992378 42.188960 107.380178 0.533927 0.373692 -1.182235 0.000001 -0.052930 0.043416 0.068458 0.013250 0.016149 0.034894 0.035777 -0.007983 -0.045188 0.001434 0.043754 22.752169 26.719223 -4.222676 -5.146965 21.475181 -3.543959 20.062104 1.296445 5 Ni 7.926285 10.888746 14.843988 0.984296 99.161875 0.17273708E+04 0.53027071E+05 16.887013 13.119950 0.645060 2.126932 0.992378 42.189162 107.380700 0.533930 0.373689 -1.182238 0.052212 0.008653 -0.043418 0.068455 0.006777 0.031775 0.021635 -0.042370 -0.007923 -0.045164 0.001420 0.043744 22.752297 22.976553 -4.843027 -2.654471 25.218582 -5.657149 20.061757 1.296240 6 Ni 10.966398 9.851774 13.579965 0.984307 99.160637 0.17273392E+04 0.53025897E+05 16.886956 13.119889 0.645051 2.126933 0.992378 42.188950 107.380191 0.533927 0.373692 -1.182235 -0.052211 0.044277 0.000001 0.068457 0.029844 0.012849 0.015158 -0.009902 0.089602 -0.045185 0.001432 0.043754 22.752182 22.976954 -1.657167 -5.268065 22.428303 -6.213131 22.851287 1.296422 7 H 4.023754 10.839311 12.618503 0.116366 1.223247 0.90637385E+01 0.89878218E+02 1.752147 1.656409 -1.002878 2.401998 0.998108 3.281786 8.616596 0.544126 1.135165 -0.746128 0.002638 -0.040560 0.012255 0.042453 0.004839 -0.001104 -0.007805 -0.011146 -0.048699 -0.018147 0.000872 0.017275 1.791029 1.611818 -0.125706 0.130291 2.234964 -0.289211 1.526303 0.000111 8 H 1.909194 11.642912 12.004689 0.118609 1.403065 0.10530355E+02 0.10875269E+03 1.940653 1.801721 -1.237011 2.289880 0.995727 3.483584 9.430587 0.513034 1.156014 -0.740408 -0.027805 -0.028117 0.000608 0.039548 0.011267 0.005926 -0.008703 -0.021791 -0.034227 -0.020005 -0.002408 0.022412 2.003193 2.519217 0.450699 0.109405 1.983301 -0.036607 1.507060 0.000043 9 H 3.570118 15.276944 11.492272 0.105792 1.219644 0.91079515E+01 0.90558086E+02 1.752259 1.662846 -0.957784 2.411301 0.998336 3.359097 8.873383 0.541109 1.138451 -0.744506 0.000665 0.037859 -0.004211 0.038099 0.004432 0.002659 -0.003909 -0.009768 -0.055354 -0.019345 0.003307 0.016038 1.784202 1.725612 -0.176455 0.197040 2.150585 -0.203184 1.476409 0.000063 10 H 5.659060 14.438716 11.964854 0.108496 1.141438 0.82101436E+01 0.81181768E+02 1.803350 1.670393 -1.080355 2.356725 0.996823 3.633147 10.231037 0.486049 1.274436 -0.709167 0.029284 0.024723 -0.001382 0.038350 0.007045 0.003156 -0.005506 -0.011777 -0.048734 -0.018193 0.000479 0.017714 1.901175 2.496624 0.445501 0.050995 1.756714 -0.009378 1.450186 0.000040 11 H 2.095307 15.477664 9.947777 0.123353 1.225877 0.92485173E+01 0.93181039E+02 1.813295 1.716112 -1.276791 2.271072 0.995561 3.535087 9.693670 0.509096 1.194127 -0.728783 0.029144 0.010744 -0.010799 0.032885 0.003389 -0.005126 -0.006309 0.009959 -0.019109 -0.011093 -0.000817 0.011910 1.858285 2.288337 0.121261 -0.044916 1.607455 -0.284704 1.679064 0.000016 12 H 1.590087 -0.556955 9.677988 0.129551 1.148924 0.84240572E+01 0.82203984E+02 1.696536 1.611511 -0.919553 2.449172 0.998715 3.187905 8.364015 0.542948 1.156050 -0.741076 -0.023962 0.002438 0.026286 0.035652 -0.009945 -0.012231 -0.005490 0.003008 0.001109 -0.018536 0.004440 0.014096 1.720954 1.736374 -0.019307 -0.427425 1.573834 -0.137714 1.852652 0.000181 13 H 1.616578 1.147282 8.195056 0.088184 1.280864 0.89461032E+01 0.90701609E+02 1.968078 1.755078 -1.300582 2.248060 0.993131 3.890001 11.222624 0.467880 1.291190 -0.704333 -0.033213 0.031384 0.006351 0.046135 -0.011161 -0.012624 -0.003725 0.007508 -0.011134 -0.018433 0.001006 0.017427 2.134189 2.253163 -0.820334 -0.006668 2.541846 -0.071081 1.607557 0.000234 14 H 9.460769 5.646499 13.096518 0.116324 1.223525 0.90663363E+01 0.89910636E+02 1.752418 1.656649 -1.003047 2.401880 0.998105 3.282256 8.618217 0.544085 1.135169 -0.746125 0.019242 0.005859 -0.037378 0.042446 -0.004281 -0.013513 0.002355 -0.012559 0.028645 -0.018150 0.000877 0.017273 1.791321 1.613946 0.152711 -0.381627 1.662655 -0.162445 2.097363 0.000110 15 H 9.057660 3.436294 13.764653 0.118598 1.403551 0.10535035E+02 0.10881491E+03 1.941220 1.802214 -1.237421 2.289672 0.995722 3.484291 9.433614 0.512915 1.156134 -0.740377 0.010540 -0.026437 -0.027447 0.039539 0.003132 -0.015224 0.009850 -0.004030 0.036592 -0.020008 -0.002405 0.022414 2.003798 1.559692 -0.139914 -0.199266 2.500054 0.436845 1.951649 0.000043 16 H 7.589633 4.876586 17.228449 0.105813 1.219656 0.91081430E+01 0.90561106E+02 1.752320 1.662901 -0.958009 2.411207 0.998335 3.359160 8.873809 0.541078 1.138503 -0.744492 -0.011506 -0.001248 0.036298 0.038099 -0.001590 -0.010518 0.003185 -0.020093 0.034110 -0.019344 0.003304 0.016040 1.784268 1.510532 0.192104 -0.290633 1.795284 -0.184556 2.046989 0.000064 17 H 7.866963 7.039979 16.498752 0.108449 1.141574 0.82112684E+01 0.81194784E+02 1.803403 1.670437 -1.080331 2.356694 0.996823 3.633348 10.231357 0.486079 1.274328 -0.709190 -0.010903 0.027870 0.023968 0.038342 -0.000823 -0.011969 0.005643 -0.015507 0.032230 -0.018194 0.000482 0.017712 1.901238 1.505040 -0.201393 -0.139568 2.457234 0.429850 1.741441 0.000040 18 H 6.297725 3.167561 17.123431 0.123344 1.226182 0.92518031E+01 0.93225344E+02 1.813814 1.716587 -1.277235 2.270862 0.995553 3.535929 9.697554 0.508935 1.194363 -0.728724 -0.017301 0.026645 0.008442 0.032872 -0.007297 -0.006995 0.001195 -0.007652 -0.013161 -0.011093 -0.000807 0.011901 1.858833 1.821321 -0.145195 -0.264015 2.253723 0.067878 1.501456 -0.000000 19 H 9.211053 3.138256 1.345322 0.129260 1.150966 0.84431838E+01 0.82439325E+02 1.698618 1.613384 -0.921261 2.448103 0.998694 3.191504 8.376586 0.542597 1.156113 -0.741048 0.028852 -0.019484 0.007511 0.035616 -0.009330 -0.002650 -0.012769 0.007499 -0.011067 -0.018558 0.004475 0.014083 1.723114 2.027270 -0.368261 -0.056195 1.608504 -0.113384 1.533568 -0.000161 20 H 7.443351 2.872160 2.726857 0.087913 1.281897 0.89551602E+01 0.90812980E+02 1.968721 1.755656 -1.300140 2.248021 0.993122 3.892095 11.228490 0.467945 1.290734 -0.704422 0.005442 -0.032661 0.031953 0.046015 -0.010959 -0.001600 -0.013862 -0.000703 -0.010294 -0.018513 0.001088 0.017425 2.134915 1.637142 0.051692 -0.109904 2.287828 -0.835190 2.479775 -0.000204 21 H 10.035608 11.252934 8.097280 0.116364 1.223228 0.90635203E+01 0.89875088E+02 1.752089 1.656357 -1.002884 2.401991 0.998108 3.281764 8.616359 0.544153 1.135121 -0.746139 -0.040445 0.012802 -0.001556 0.042451 -0.008620 0.004786 -0.006139 0.026365 0.008121 -0.018144 0.000871 0.017273 1.790965 2.258767 -0.297085 -0.078041 1.497468 0.063229 1.616661 0.000110 22 H 11.174111 11.033003 6.060286 0.118623 1.402840 0.10528225E+02 0.10872455E+03 1.940400 1.801503 -1.236893 2.289948 0.995729 3.483278 9.429310 0.513083 1.155969 -0.740420 -0.023194 0.006847 -0.031295 0.039551 -0.012139 0.012039 0.002088 0.025083 0.000979 -0.020004 -0.002404 0.022408 2.002922 1.851991 -0.119421 0.322994 1.511483 -0.124952 2.645293 0.000043 23 H 14.487696 10.094090 8.149790 0.105778 1.219846 0.91098745E+01 0.90582244E+02 1.752469 1.663033 -0.957973 2.411195 0.998334 3.359396 8.874502 0.541072 1.138468 -0.744501 0.037234 -0.005484 0.005890 0.038094 -0.005341 0.004823 -0.002862 0.030691 0.017579 -0.019345 0.003306 0.016039 1.784418 2.196434 -0.208972 -0.142080 1.422549 0.109841 1.734271 0.000063 24 H 13.319220 10.181559 10.128843 0.108487 1.141443 0.82101659E+01 0.81181619E+02 1.803315 1.670364 -1.080330 2.356726 0.996824 3.633124 10.230774 0.486070 1.274388 -0.709178 0.019598 -0.007803 0.032024 0.038347 -0.007509 0.007240 -0.001990 0.027705 0.014592 -0.018190 0.000478 0.017712 1.901133 1.632739 -0.076343 0.293057 1.476168 -0.179283 2.594492 0.000040 25 H 14.926836 8.857338 6.453199 0.123363 1.225796 0.92477403E+01 0.93171178E+02 1.813213 1.716040 -1.276752 2.271100 0.995561 3.534938 9.693130 0.509108 1.194127 -0.728784 0.005825 -0.016564 0.027811 0.032890 -0.005593 0.000516 -0.008571 0.000827 0.018228 -0.011096 -0.000818 0.011914 1.858197 1.586462 -0.269197 -0.048594 1.737886 -0.204700 2.250242 0.000017 26 H -0.809429 9.202541 3.340671 0.129526 1.149298 0.84275426E+01 0.82247157E+02 1.696953 1.611880 -0.919913 2.448971 0.998712 3.188486 8.366223 0.542863 1.156101 -0.741062 0.006304 0.030323 -0.017656 0.035651 -0.001420 -0.010380 -0.011529 -0.003647 -0.020564 -0.018545 0.004447 0.014099 1.721394 1.584803 -0.056058 -0.056545 2.018650 -0.386087 1.560730 0.000166 27 H 0.867546 7.688643 3.349725 0.088046 1.281712 0.89531604E+01 0.90788543E+02 1.968656 1.755548 -1.300738 2.247836 0.993121 3.891347 11.226443 0.467920 1.290863 -0.704397 0.036321 0.011635 -0.025857 0.046078 0.000709 -0.011855 -0.013120 0.000354 -0.010157 -0.018421 0.001005 0.017416 2.134850 2.799696 0.074978 -0.729640 1.629846 -0.091367 1.975009 0.000228 28 H 11.916764 -1.923141 14.541427 0.116324 1.223517 0.90662512E+01 0.89909470E+02 1.752399 1.656632 -1.003052 2.401877 0.998105 3.282249 8.618148 0.544092 1.135157 -0.746128 0.040439 0.004031 -0.012251 0.042446 0.006378 -0.007522 -0.002363 0.007416 -0.048705 -0.018150 0.000877 0.017273 1.791302 2.259224 -0.018516 -0.306701 1.588163 0.081285 1.526518 0.000111 29 H 10.778261 0.031584 15.155241 0.118600 1.403536 0.10534890E+02 0.10881290E+03 1.941194 1.802192 -1.237421 2.289672 0.995722 3.484274 9.433506 0.512923 1.156121 -0.740380 0.023181 0.032025 -0.000594 0.039539 0.014180 -0.009558 0.004428 0.013373 -0.034208 -0.020008 -0.002406 0.022414 2.003771 1.852767 0.340259 -0.054041 2.651116 0.102001 1.507431 0.000044 30 H 7.464676 -2.201131 15.667658 0.105812 1.219660 0.91081737E+01 0.90561505E+02 1.752325 1.662906 -0.958010 2.411206 0.998335 3.359163 8.873827 0.541076 1.138506 -0.744492 -0.037241 -0.006830 0.004238 0.038099 0.005769 -0.004294 0.001978 0.006397 -0.055353 -0.019344 0.003304 0.016040 1.784274 2.196217 -0.098505 -0.232683 1.680137 0.161200 1.476468 0.000064 31 H 5.573463 14.337766 15.195076 0.108449 1.141573 0.82112673E+01 0.81194769E+02 1.803403 1.670437 -1.080330 2.356695 0.996823 3.633347 10.231354 0.486079 1.274328 -0.709190 -0.019599 -0.032925 0.001395 0.038342 0.008566 -0.005950 0.002217 0.006604 -0.048730 -0.018194 0.000482 0.017712 1.901238 1.632810 0.302332 -0.017589 2.620683 0.048793 1.450223 0.000040 32 H 7.025536 -0.778980 17.212153 0.123345 1.226182 0.92517983E+01 0.93225274E+02 1.813813 1.716586 -1.277236 2.270862 0.995553 3.535928 9.697547 0.508935 1.194362 -0.728724 -0.005859 -0.030483 0.010817 0.032872 0.001599 -0.005389 -0.006072 -0.011614 -0.019126 -0.011093 -0.000807 0.011900 1.858832 1.587017 0.004900 -0.273694 2.309905 -0.090829 1.679573 -0.000001 33 H 4.047301 2.340989 17.481942 0.129259 1.150970 0.84432264E+01 0.82439888E+02 1.698626 1.613392 -0.921261 2.448103 0.998694 3.191509 8.376621 0.542594 1.156119 -0.741047 -0.006306 0.023221 -0.026259 0.035616 -0.009911 -0.003434 -0.012961 0.003629 0.001048 -0.018558 0.004475 0.014083 1.723123 1.586423 -0.044565 -0.066183 1.727909 -0.444971 1.855037 -0.000161 34 H 5.430015 5.644704 0.858254 0.087913 1.281894 0.89551376E+01 0.90812700E+02 1.968719 1.755654 -1.300139 2.248022 0.993123 3.892092 11.228481 0.467945 1.290734 -0.704422 -0.036323 0.027543 -0.006274 0.046015 -0.011762 -0.001671 -0.013134 0.000102 -0.011025 -0.018513 0.001088 0.017425 2.134913 2.799758 -0.730029 -0.069233 1.996797 -0.018179 1.608184 -0.000204 35 H -3.845571 12.024677 14.063412 0.116364 1.223241 0.90636456E+01 0.89876765E+02 1.752113 1.656378 -1.002883 2.401992 0.998108 3.281775 8.616447 0.544144 1.135135 -0.746135 -0.002638 -0.019942 0.037382 0.042451 -0.002028 0.004530 -0.012943 0.014639 0.028659 -0.018144 0.000871 0.017273 1.790991 1.611782 0.152338 -0.097811 1.664217 -0.402940 2.096972 0.000110 36 H -1.731011 12.783715 13.395277 0.118622 1.402846 0.10528283E+02 0.10872535E+03 1.940410 1.801512 -1.236893 2.289948 0.995729 3.483284 9.429350 0.513080 1.155974 -0.740419 0.027807 -0.006083 0.027460 0.039551 0.003612 0.012209 -0.013403 0.001812 0.036572 -0.020004 -0.002404 0.022408 2.002933 2.518859 0.019196 0.463307 1.539119 -0.125069 1.950822 0.000043 37 H -3.391935 13.996511 9.931481 0.105777 1.219849 0.91099081E+01 0.90582685E+02 1.752474 1.663038 -0.957975 2.411195 0.998334 3.359400 8.874525 0.541070 1.138470 -0.744501 -0.000668 0.011544 -0.036297 0.038094 0.001740 0.004870 -0.009855 0.020050 0.034091 -0.019345 0.003306 0.016039 1.784423 1.725831 0.227771 -0.134565 1.580235 -0.316949 2.047205 0.000063 38 H 13.233623 13.369213 10.661178 0.108487 1.141443 0.82101624E+01 0.81181580E+02 1.803315 1.670364 -1.080331 2.356726 0.996824 3.633124 10.230776 0.486070 1.274389 -0.709178 -0.029284 0.006197 -0.023969 0.038347 0.001721 0.007527 -0.010884 0.015205 0.032224 -0.018190 0.000478 0.017712 1.901133 2.496571 -0.037060 0.446858 1.465464 -0.067417 1.741364 0.000040 39 H -1.917124 15.550449 10.036499 0.123364 1.225796 0.92477438E+01 0.93171205E+02 1.813212 1.716039 -1.276752 2.271100 0.995561 3.534937 9.693121 0.509109 1.194125 -0.728784 -0.029149 0.012699 -0.008415 0.032890 -0.005691 0.002321 -0.006702 0.011952 -0.013171 -0.011096 -0.000818 0.011914 1.858195 2.288225 -0.067748 0.110138 1.785381 -0.249202 1.500980 0.000017 40 H 1.647785 16.289594 7.707988 0.129528 1.149287 0.84274356E+01 0.82245790E+02 1.696935 1.611864 -0.919909 2.448973 0.998712 3.188473 8.366152 0.542869 1.156093 -0.741064 0.023960 -0.025308 -0.007510 0.035651 -0.010054 -0.012149 -0.004682 -0.001080 -0.011144 -0.018545 0.004447 0.014099 1.721376 1.736786 -0.415562 -0.102506 1.895296 -0.073799 1.532046 0.000165 41 H 4.680983 -0.385672 6.326453 0.088046 1.281713 0.89531688E+01 0.90788646E+02 1.968657 1.755548 -1.300739 2.247836 0.993121 3.891347 11.226443 0.467920 1.290863 -0.704397 0.033199 -0.000114 -0.031953 0.046078 -0.010196 -0.013393 -0.003790 0.007829 -0.010278 -0.018421 0.001005 0.017416 2.134852 2.253871 0.153840 -0.806159 1.670976 -0.244846 2.479708 0.000228 42 H 12.491603 14.149441 0.956030 0.116367 1.223244 0.90637150E+01 0.89877935E+02 1.752145 1.656407 -1.002874 2.402000 0.998108 3.281784 8.616591 0.544127 1.135166 -0.746128 -0.019246 0.037808 0.001556 0.042453 -0.012413 -0.006840 0.003717 -0.019397 0.008121 -0.018147 0.000872 0.017275 1.791026 1.613697 -0.404014 0.075144 2.142664 -0.066660 1.616717 0.000110 43 H 12.894712 13.062214 2.993024 0.118608 1.403075 0.10530451E+02 0.10875404E+03 1.940671 1.801737 -1.237010 2.289880 0.995727 3.483595 9.430664 0.513028 1.156024 -0.740406 -0.010556 0.021760 0.031291 0.039548 -0.015540 0.000089 0.012217 -0.015914 0.000969 -0.020005 -0.002408 0.022412 2.003212 1.559296 -0.167996 -0.176108 1.804618 0.298275 2.645723 0.000043 44 H 14.362739 9.946721 0.903520 0.105794 1.219637 0.91078892E+01 0.90557279E+02 1.752249 1.662837 -0.957782 2.411302 0.998336 3.359090 8.873345 0.541112 1.138447 -0.744507 0.011483 -0.035846 -0.005890 0.038099 -0.010002 -0.003610 0.004288 -0.025612 0.017573 -0.019345 0.003307 0.016038 1.784192 1.510475 -0.322558 0.131569 2.108053 -0.122183 1.734047 0.000063 45 H 11.025720 7.476693 17.031087 0.108495 1.141439 0.82101530E+01 0.81181877E+02 1.803351 1.670394 -1.080355 2.356725 0.996823 3.633148 10.231038 0.486049 1.274436 -0.709167 0.010892 -0.018065 -0.032027 0.038349 -0.011576 -0.003150 0.006817 -0.021386 0.014596 -0.018193 0.000479 0.017714 1.901176 1.505008 -0.097516 -0.224787 1.603967 0.259818 2.594552 0.000040 46 H 15.654647 9.715690 2.600111 0.123353 1.225877 0.92485150E+01 0.93181034E+02 1.813297 1.716114 -1.276790 2.271072 0.995561 3.535088 9.693682 0.509095 1.194130 -0.728782 0.017285 -0.003049 -0.027809 0.032885 -0.005429 -0.008537 -0.000890 0.002827 0.018212 -0.011093 -0.000817 0.011910 1.858287 1.820771 -0.230406 -0.194010 1.503739 -0.081414 2.250350 0.000017 47 H 15.801008 6.721090 5.712639 0.129550 1.148930 0.84241158E+01 0.82204716E+02 1.696544 1.611518 -0.919556 2.449170 0.998715 3.187912 8.364047 0.542946 1.156052 -0.741076 -0.028880 -0.011195 0.017655 0.035652 -0.000752 -0.009674 -0.012120 0.004369 -0.020549 -0.018536 0.004440 0.014096 1.720962 2.024575 0.016933 -0.371506 1.577938 -0.118868 1.560372 0.000181 48 H -1.145790 5.314191 5.703585 0.088183 1.280865 0.89461117E+01 0.90701721E+02 1.968079 1.755079 -1.300581 2.248060 0.993131 3.890003 11.222633 0.467880 1.291191 -0.704333 -0.005523 -0.037804 0.025861 0.046135 0.000619 -0.011007 -0.013849 -0.000840 -0.010230 -0.018433 0.001006 0.017427 2.134190 1.636460 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1.142595 0.83654390E+01 0.81488978E+02 1.690595 1.606159 -0.916204 2.451837 0.998762 3.176747 8.327231 0.543721 1.156431 -0.741021 -0.006076 -0.030584 0.017712 0.035861 -0.001383 -0.010305 -0.011508 -0.003915 -0.020339 -0.018434 0.004323 0.014112 1.714822 1.578863 -0.055654 -0.056149 2.010461 -0.383985 1.555141 0.000170 69 H 11.727576 7.165563 14.756895 0.088639 1.280608 0.89440851E+01 0.90669408E+02 1.967216 1.754441 -1.301800 2.247669 0.993119 3.887725 11.212655 0.468175 1.290544 -0.704473 -0.036261 -0.011918 0.025982 0.046173 0.000791 -0.011836 -0.013190 0.000224 -0.009940 -0.018395 0.000882 0.017513 2.133078 2.797049 0.074864 -0.728624 1.628779 -0.091290 1.973407 0.000222 70 H 0.678358 16.777347 3.565193 0.116165 1.228883 0.91182678E+01 0.90575068E+02 1.759088 1.662611 -1.008578 2.399013 0.998058 3.290518 8.653354 0.542387 1.136842 -0.745684 -0.040288 -0.003886 0.012327 0.042310 0.006429 -0.007522 -0.002392 0.007310 -0.048589 -0.018119 0.000842 0.017277 1.798325 2.268704 -0.018864 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1.935880 8.666886 -1.731400 7.481740 0.040670 269 O 3.363201 4.050743 1.636838 -0.539193 34.479107 0.50013612E+03 0.11826417E+05 8.462309 6.922064 0.374848 2.164004 0.998698 27.582950 72.282074 0.720986 0.359264 -1.136977 -0.051466 -0.020435 0.020746 0.059133 -0.000386 0.035228 0.005629 -0.003615 -0.166416 -0.068898 0.029570 0.039328 10.202132 11.264804 -4.897286 2.576765 10.483732 -2.756672 8.857859 -0.032613 270 O 1.724713 5.323106 2.477529 -0.538382 40.850046 0.56301452E+03 0.13737274E+05 9.626165 7.446358 0.105220 2.078260 0.997091 28.060366 75.122093 0.679713 0.369317 -1.127191 0.018782 -0.047544 -0.013858 0.052964 0.041002 -0.015369 0.028528 -0.001930 -0.024450 -0.056925 0.009712 0.047213 12.238980 10.212194 -0.898455 -5.836812 7.292282 -0.714908 19.212464 0.027452 271 O 3.148780 3.713552 4.526655 -0.649781 56.509299 0.10211472E+04 0.28645158E+05 11.794091 9.872875 0.216929 2.035412 0.999351 32.669775 90.959616 0.609976 0.357956 -1.146700 0.005750 0.000953 -0.004782 0.007539 0.007908 0.030363 0.019441 -0.025892 0.007007 -0.038052 -0.002143 0.040195 14.902619 16.100115 -2.895990 -3.538579 15.130701 -4.166550 13.477042 0.120812 272 O 9.446342 11.140655 13.579965 -0.691432 58.774241 0.10695574E+04 0.30353787E+05 12.077764 10.081331 0.208600 2.022606 0.999319 33.432361 93.637086 0.605668 0.356339 -1.147955 -0.000005 -0.000001 0.000004 0.000007 -0.023606 -0.028779 -0.033933 0.007815 -0.034889 -0.059483 0.029741 0.029742 15.295629 16.527922 -2.992078 -3.646786 15.537002 -4.301161 13.821964 -0.067093 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.099477 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= 623924 The rms potential error without charges in kcal/mol is= 6.99125 The rms potential error with partial charges in kcal/mol is= 1.31579 The RRMSE value at monopole order= 0.18820 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.31671 The RRMSE value at monopole order with cloud penetration is= 0.18834 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39826 The RRMSE value at dipole order= 0.05697 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39093 The RRMSE value at dipole order with cloud penetration= 0.05592 ****************************************************** 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.