404 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.532000 0.000000 0.000000 }, { 0.000000 18.184000 0.000000 }, { 0.000000 0.000000 25.037000 }] Zn 7.779852 17.150240 16.225979 0.865350 Zn 6.752148 10.125760 16.225979 0.865350 Zn 0.513852 10.125760 3.707479 0.865350 Zn 14.018148 17.150240 3.707479 0.865350 Zn 7.266000 13.638000 16.233240 1.127968 Zn 0.000000 13.638000 3.714740 1.127968 Zn 14.018148 8.058240 21.329521 0.865350 Zn 0.513852 1.033760 21.329521 0.865350 Zn 6.752148 1.033760 8.811021 0.865350 Zn 7.779852 8.058240 8.811021 0.865350 Zn 0.000000 4.546000 21.322260 1.127968 Zn 7.266000 4.546000 8.803760 1.127968 H 6.957922 1.200144 14.386260 0.099857 H 6.725410 3.482236 14.358720 0.127761 H 8.050728 3.607706 18.116773 0.126382 H 8.275974 1.312885 18.054181 0.100902 H 9.168239 9.482956 12.736322 0.116764 H 10.396193 9.539326 10.780932 0.116447 H 10.622892 13.532533 11.008769 0.111361 H 9.396391 13.497983 12.971670 0.122297 H 11.942398 9.664796 9.411408 0.100338 H 11.122793 13.417974 8.923187 0.102585 H 12.198161 16.682002 16.814849 0.110990 H 14.302394 15.821898 16.897471 0.105031 H 12.882618 12.177825 16.301591 0.113062 H 10.744961 13.048838 16.108806 0.121067 H 13.091879 9.657522 7.446004 0.099293 H 12.490254 13.434339 7.077960 0.108326 H 7.574078 7.891856 14.386260 0.099857 H 7.806590 5.609764 14.358720 0.127761 H 6.481272 5.484294 18.116773 0.126382 H 6.256026 7.779115 18.054181 0.100902 H 5.363761 17.793044 12.736322 0.116764 H 4.135807 17.736674 10.780932 0.116447 H 3.909108 13.743467 11.008769 0.111361 H 5.135609 13.778017 12.971670 0.122297 H 2.589602 17.611204 9.411408 0.100338 H 3.409207 13.858026 8.923187 0.102585 H 2.333839 10.593998 16.814849 0.110990 H 0.229606 11.454102 16.897471 0.105031 H 1.649382 15.098175 16.301591 0.113062 H 3.787039 14.227162 16.108806 0.121067 H 1.440121 17.618478 7.446004 0.099293 H 2.041746 13.841661 7.077960 0.108326 H 14.223922 7.891856 1.867760 0.099857 H 13.991410 5.609764 1.840220 0.127761 H 0.784728 5.484294 5.598273 0.126382 H 1.009974 7.779115 5.535681 0.100902 H 1.902239 17.793044 0.217822 0.116764 H 3.130193 17.736674 23.299432 0.116447 H 3.356892 13.743467 23.527269 0.111361 H 2.130391 13.778017 0.453170 0.122297 H 4.676398 17.611204 21.929908 0.100338 H 3.856793 13.858026 21.441687 0.102585 H 4.932161 10.593998 4.296349 0.110990 H 7.036394 11.454102 4.378971 0.105031 H 5.616618 15.098175 3.783091 0.113062 H 3.478961 14.227162 3.590306 0.121067 H 5.825879 17.618478 19.964504 0.099293 H 5.224254 13.841661 19.596460 0.108325 H 0.308078 1.200144 1.867760 0.099857 H 0.540590 3.482236 1.840220 0.127761 H 13.747272 3.607706 5.598273 0.126382 H 13.522026 1.312885 5.535681 0.100902 H 12.629761 9.482956 0.217822 0.116764 H 11.401807 9.539326 23.299432 0.116447 H 11.175108 13.532533 23.527269 0.111361 H 12.401609 13.497983 0.453170 0.122297 H 9.855602 9.664796 21.929908 0.100338 H 10.675207 13.417974 21.441687 0.102585 H 9.599839 16.682002 4.296349 0.110990 H 7.495606 15.821898 4.378971 0.105031 H 8.915382 12.177825 3.783091 0.113062 H 11.053039 13.048838 3.590306 0.121067 H 8.706121 9.657522 19.964504 0.099293 H 9.307746 13.434339 19.596460 0.108326 H 0.308078 10.292144 23.169240 0.099857 H 0.540590 12.574236 23.196780 0.127761 H 13.747272 12.699706 19.438727 0.126382 H 13.522026 10.404885 19.501319 0.100902 H 12.629761 0.390956 24.819178 0.116764 H 11.401807 0.447326 1.737568 0.116447 H 11.175108 4.440533 1.509731 0.111361 H 12.401609 4.405983 24.583830 0.122297 H 9.855602 0.572796 3.107092 0.100338 H 10.675207 4.325974 3.595313 0.102585 H 9.599839 7.590002 20.740651 0.110990 H 7.495606 6.729898 20.658029 0.105031 H 8.915382 3.085825 21.253909 0.113062 H 11.053039 3.956838 21.446694 0.121067 H 8.706121 0.565522 5.072496 0.099293 H 9.307746 4.342339 5.440540 0.108325 H 14.223922 16.983856 23.169240 0.099857 H 13.991410 14.701764 23.196780 0.127761 H 0.784728 14.576294 19.438727 0.126382 H 1.009974 16.871115 19.501319 0.100902 H 1.902239 8.701044 24.819178 0.116764 H 3.130193 8.644674 1.737568 0.116447 H 3.356892 4.651467 1.509731 0.111361 H 2.130391 4.686017 24.583830 0.122297 H 4.676398 8.519204 3.107092 0.100338 H 3.856793 4.766026 3.595313 0.102585 H 4.932161 1.501998 20.740651 0.110990 H 7.036394 2.362102 20.658029 0.105031 H 5.616618 6.006175 21.253909 0.113062 H 3.478961 5.135162 21.446694 0.121067 H 5.825879 8.526478 5.072496 0.099293 H 5.224254 4.749661 5.440540 0.108326 H 7.574078 16.983856 10.650740 0.099857 H 7.806590 14.701764 10.678280 0.127761 H 6.481272 14.576294 6.920227 0.126382 H 6.256026 16.871115 6.982819 0.100902 H 5.363761 8.701044 12.300678 0.116764 H 4.135807 8.644674 14.256068 0.116447 H 3.909108 4.651467 14.028231 0.111361 H 5.135609 4.686017 12.065330 0.122297 H 2.589602 8.519204 15.625592 0.100338 H 3.409207 4.766026 16.113813 0.102585 H 2.333839 1.501998 8.222151 0.110990 H 0.229606 2.362102 8.139529 0.105031 H 1.649382 6.006175 8.735409 0.113062 H 3.787039 5.135162 8.928194 0.121067 H 1.440121 8.526478 17.590996 0.099293 H 2.041746 4.749661 17.959040 0.108325 H 6.957922 10.292144 10.650740 0.099857 H 6.725410 12.574236 10.678280 0.127761 H 8.050728 12.699706 6.920227 0.126382 H 8.275974 10.404885 6.982819 0.100902 H 9.168239 0.390956 12.300678 0.116764 H 10.396193 0.447326 14.256068 0.116447 H 10.622892 4.440533 14.028231 0.111361 H 9.396391 4.405983 12.065330 0.122297 H 11.942398 0.572796 15.625592 0.100338 H 11.122793 4.325974 16.113813 0.102585 H 12.198161 7.590002 8.222151 0.110990 H 14.302394 6.729898 8.139529 0.105031 H 12.882618 3.085825 8.735409 0.113062 H 10.744961 3.956838 8.928194 0.121067 H 13.091879 0.565522 17.590996 0.099293 H 12.490254 4.342339 17.959040 0.108326 C 7.180261 1.689294 15.144881 0.099362 C 7.033488 3.060367 15.129859 -0.181763 C 7.337207 3.809548 16.238998 0.116819 C 7.818216 3.138558 17.348137 -0.180452 C 7.951910 1.756574 17.303071 0.108404 C 9.108658 11.499562 13.021744 -0.046244 C 9.445800 10.297599 12.383300 -0.110213 C 10.197104 10.333967 11.221583 -0.147411 C 10.659222 11.543203 10.695806 0.080438 C 10.332252 12.719708 11.356783 -0.158681 C 9.580948 12.703342 12.526011 -0.103446 C 11.451216 11.555932 9.441453 0.081349 C 12.020870 10.463074 8.940713 -0.142050 C 11.568925 12.639698 8.680328 -0.158207 C 9.855602 15.518226 16.304094 0.646169 C 11.244862 14.961795 16.416761 -0.034456 C 12.327496 15.770983 16.677146 -0.104462 C 13.587420 15.250921 16.732227 -0.153749 C 13.834464 13.912578 16.551961 0.069647 C 12.754736 13.097935 16.366687 -0.154911 C 11.462842 13.617998 16.271546 -0.091201 C 13.615031 11.499562 5.738480 0.662783 C 12.898603 11.534111 7.025382 -0.025836 C 12.727126 10.459437 7.746448 -0.105818 C 12.349294 12.630606 7.521115 -0.095097 C 8.246910 11.486833 14.246053 0.633192 C 7.351739 7.402706 15.144881 0.099362 C 7.498512 6.031633 15.129859 -0.181763 C 7.194793 5.282452 16.238998 0.116819 C 6.713784 5.953442 17.348137 -0.180451 C 6.580090 7.335426 17.303071 0.108404 C 5.423342 15.776438 13.021744 -0.046244 C 5.086200 16.978401 12.383300 -0.110213 C 4.334896 16.942033 11.221583 -0.147411 C 3.872778 15.732797 10.695806 0.080438 C 4.199748 14.556292 11.356783 -0.158681 C 4.951052 14.572658 12.526011 -0.103446 C 3.080784 15.720068 9.441453 0.081349 C 2.511130 16.812926 8.940713 -0.142050 C 2.963075 14.636302 8.680328 -0.158207 C 4.676398 11.757774 16.304094 0.646169 C 3.287138 12.314205 16.416761 -0.034456 C 2.204504 11.505017 16.677146 -0.104462 C 0.944580 12.025079 16.732227 -0.153749 C 0.697536 13.363422 16.551961 0.069646 C 1.777264 14.178065 16.366687 -0.154911 C 3.069158 13.658002 16.271546 -0.091201 C 0.916969 15.776438 5.738480 0.662783 C 1.633397 15.741889 7.025382 -0.025836 C 1.804874 16.816563 7.746448 -0.105818 C 2.182706 14.645394 7.521115 -0.095097 C 6.285090 15.789167 14.246053 0.633192 C 14.446261 7.402706 2.626381 0.099362 C 14.299488 6.031633 2.611359 -0.181763 C 0.071207 5.282452 3.720498 0.116819 C 0.552216 5.953442 4.829637 -0.180452 C 0.685910 7.335426 4.784571 0.108404 C 1.842658 15.776438 0.503244 -0.046244 C 2.179800 16.978401 24.901800 -0.110213 C 2.931104 16.942033 23.740083 -0.147411 C 3.393222 15.732797 23.214306 0.080438 C 3.066252 14.556292 23.875283 -0.158681 C 2.314948 14.572658 0.007511 -0.103446 C 4.185216 15.720068 21.959953 0.081349 C 4.754870 16.812926 21.459213 -0.142050 C 4.302925 14.636302 21.198828 -0.158207 C 2.589602 11.757774 3.785594 0.646169 C 3.978862 12.314205 3.898261 -0.034456 C 5.061496 11.505017 4.158646 -0.104462 C 6.321420 12.025079 4.213727 -0.153749 C 6.568464 13.363422 4.033461 0.069647 C 5.488736 14.178065 3.848187 -0.154911 C 4.196842 13.658002 3.753046 -0.091201 C 6.349031 15.776438 18.256980 0.662783 C 5.632603 15.741889 19.543882 -0.025836 C 5.461126 16.816563 20.264948 -0.105818 C 5.083294 14.645394 20.039615 -0.095097 C 0.980910 15.789167 1.727553 0.633192 C 0.085739 1.689294 2.626381 0.099362 C 0.232512 3.060367 2.611359 -0.181763 C 14.460793 3.809548 3.720498 0.116819 C 13.979784 3.138558 4.829637 -0.180451 C 13.846090 1.756574 4.784571 0.108404 C 12.689342 11.499562 0.503244 -0.046244 C 12.352200 10.297599 24.901800 -0.110213 C 11.600896 10.333967 23.740083 -0.147411 C 11.138778 11.543203 23.214306 0.080438 C 11.465748 12.719708 23.875283 -0.158681 C 12.217052 12.703342 0.007511 -0.103446 C 10.346784 11.555932 21.959953 0.081349 C 9.777130 10.463074 21.459213 -0.142050 C 10.229075 12.639698 21.198828 -0.158207 C 11.942398 15.518226 3.785594 0.646169 C 10.553138 14.961795 3.898261 -0.034456 C 9.470504 15.770983 4.158646 -0.104462 C 8.210580 15.250921 4.213727 -0.153749 C 7.963536 13.912578 4.033461 0.069646 C 9.043264 13.097935 3.848187 -0.154911 C 10.335158 13.617998 3.753046 -0.091201 C 8.182969 11.499562 18.256980 0.662783 C 8.899397 11.534111 19.543882 -0.025836 C 9.070874 10.459437 20.264948 -0.105818 C 9.448706 12.630606 20.039615 -0.095097 C 13.551090 11.486833 1.727553 0.633192 C 0.085739 10.781294 22.410619 0.099362 C 0.232512 12.152367 22.425641 -0.181763 C 14.460793 12.901548 21.316502 0.116819 C 13.979784 12.230558 20.207363 -0.180452 C 13.846090 10.848574 20.252429 0.108404 C 12.689342 2.407562 24.533756 -0.046244 C 12.352200 1.205599 0.135200 -0.110213 C 11.600896 1.241967 1.296917 -0.147411 C 11.138778 2.451203 1.822694 0.080438 C 11.465748 3.627708 1.161717 -0.158681 C 12.217052 3.611342 -0.007511 -0.103446 C 10.346784 2.463932 3.077047 0.081349 C 9.777130 1.371074 3.577787 -0.142050 C 10.229075 3.547698 3.838172 -0.158207 C 11.942398 6.426226 21.251406 0.646169 C 10.553138 5.869795 21.138739 -0.034456 C 9.470504 6.678983 20.878354 -0.104462 C 8.210580 6.158921 20.823273 -0.153749 C 7.963536 4.820578 21.003539 0.069647 C 9.043264 4.005935 21.188813 -0.154911 C 10.335158 4.525998 21.283954 -0.091201 C 8.182969 2.407562 6.780020 0.662783 C 8.899397 2.442111 5.493118 -0.025836 C 9.070874 1.367437 4.772052 -0.105818 C 9.448706 3.538606 4.997385 -0.095097 C 13.551090 2.394833 23.309447 0.633192 C 14.446261 16.494706 22.410619 0.099362 C 14.299488 15.123633 22.425641 -0.181763 C 0.071207 14.374452 21.316502 0.116819 C 0.552216 15.045442 20.207363 -0.180452 C 0.685910 16.427426 20.252429 0.108404 C 1.842658 6.684438 24.533756 -0.046244 C 2.179800 7.886401 0.135200 -0.110213 C 2.931104 7.850033 1.296917 -0.147411 C 3.393222 6.640797 1.822694 0.080438 C 3.066252 5.464292 1.161717 -0.158681 C 2.314948 5.480658 -0.007511 -0.103446 C 4.185216 6.628068 3.077047 0.081349 C 4.754870 7.720926 3.577787 -0.142050 C 4.302925 5.544302 3.838172 -0.158207 C 2.589602 2.665774 21.251406 0.646169 C 3.978862 3.222205 21.138739 -0.034456 C 5.061496 2.413017 20.878354 -0.104462 C 6.321420 2.933079 20.823273 -0.153749 C 6.568464 4.271422 21.003539 0.069646 C 5.488736 5.086065 21.188813 -0.154911 C 4.196842 4.566002 21.283954 -0.091201 C 6.349031 6.684438 6.780020 0.662783 C 5.632603 6.649889 5.493118 -0.025836 C 5.461126 7.724563 4.772052 -0.105818 C 5.083294 5.553394 4.997385 -0.095097 C 0.980910 6.697167 23.309447 0.633192 C 7.351739 16.494706 9.892119 0.099362 C 7.498512 15.123633 9.907141 -0.181763 C 7.194793 14.374452 8.798002 0.116819 C 6.713784 15.045442 7.688863 -0.180452 C 6.580090 16.427426 7.733929 0.108404 C 5.423342 6.684438 12.015256 -0.046244 C 5.086200 7.886401 12.653700 -0.110213 C 4.334896 7.850033 13.815417 -0.147411 C 3.872778 6.640797 14.341194 0.080438 C 4.199748 5.464292 13.680217 -0.158681 C 4.951052 5.480658 12.510989 -0.103446 C 3.080784 6.628068 15.595547 0.081349 C 2.511130 7.720926 16.096287 -0.142050 C 2.963075 5.544302 16.356672 -0.158207 C 4.676398 2.665774 8.732906 0.646169 C 3.287138 3.222205 8.620239 -0.034456 C 2.204504 2.413017 8.359854 -0.104462 C 0.944580 2.933079 8.304773 -0.153749 C 0.697536 4.271422 8.485039 0.069647 C 1.777264 5.086065 8.670313 -0.154911 C 3.069158 4.566002 8.765454 -0.091201 C 0.916969 6.684438 19.298520 0.662783 C 1.633397 6.649889 18.011618 -0.025836 C 1.804874 7.724563 17.290552 -0.105818 C 2.182706 5.553394 17.515885 -0.095097 C 6.285090 6.697167 10.790947 0.633192 C 7.180261 10.781294 9.892119 0.099362 C 7.033488 12.152367 9.907141 -0.181763 C 7.337207 12.901548 8.798002 0.116819 C 7.818216 12.230558 7.688863 -0.180452 C 7.951910 10.848574 7.733929 0.108404 C 9.108658 2.407562 12.015256 -0.046244 C 9.445800 1.205599 12.653700 -0.110213 C 10.197104 1.241967 13.815417 -0.147411 C 10.659222 2.451203 14.341194 0.080438 C 10.332252 3.627708 13.680217 -0.158681 C 9.580948 3.611342 12.510989 -0.103446 C 11.451216 2.463932 15.595547 0.081349 C 12.020870 1.371074 16.096287 -0.142050 C 11.568925 3.547698 16.356672 -0.158207 C 9.855602 6.426226 8.732906 0.646169 C 11.244862 5.869795 8.620239 -0.034456 C 12.327496 6.678983 8.359854 -0.104462 C 13.587420 6.158921 8.304773 -0.153749 C 13.834464 4.820578 8.485039 0.069646 C 12.754736 4.005935 8.670313 -0.154911 C 11.462842 4.525998 8.765454 -0.091201 C 13.615031 2.407562 19.298520 0.662783 C 12.898603 2.442111 18.011618 -0.025836 C 12.727126 1.367437 17.290552 -0.105818 C 12.349294 3.538606 17.515885 -0.095097 C 8.246910 2.394833 10.790947 0.633192 N 7.632206 1.040125 16.228733 -0.214940 N 6.899794 8.051875 16.228733 -0.214940 N 0.366206 8.051875 3.710233 -0.214940 N 14.165794 1.040125 3.710233 -0.214940 N 14.165794 10.132125 21.326767 -0.214940 N 0.366206 17.143875 21.326767 -0.214940 N 6.899794 17.143875 8.808267 -0.214940 N 7.632206 10.132125 8.808267 -0.214940 O 9.684125 16.740190 16.346657 -0.590514 O 14.096040 10.437616 5.367182 -0.590686 O 7.741196 10.404885 14.586807 -0.581969 O 8.079792 12.525139 14.826911 -0.571045 O 8.940086 14.812686 16.156376 -0.579292 O 13.726927 12.503318 5.112555 -0.587516 O 4.847875 10.535810 16.346657 -0.590514 O 0.435960 16.838384 5.367182 -0.590686 O 6.790804 16.871115 14.586807 -0.581969 O 6.452208 14.750861 14.826911 -0.571045 O 5.591914 12.463314 16.156376 -0.579292 O 0.805073 14.772682 5.112555 -0.587516 O 2.418125 10.535810 3.828157 -0.590514 O 6.830040 16.838384 17.885682 -0.590686 O 0.475196 16.871115 2.068307 -0.581969 O 0.813792 14.750861 2.308411 -0.571045 O 1.674086 12.463314 3.637876 -0.579292 O 6.460927 14.772682 17.631055 -0.587516 O 12.113875 16.740190 3.828157 -0.590514 O 7.701960 10.437616 17.885682 -0.590686 O 14.056804 10.404885 2.068307 -0.581969 O 13.718208 12.525139 2.308411 -0.571045 O 12.857914 14.812686 3.637876 -0.579292 O 8.071073 12.503318 17.631055 -0.587516 O 12.113875 7.648190 21.208843 -0.590514 O 7.701960 1.345616 7.151318 -0.590686 O 14.056804 1.312885 22.968693 -0.581969 O 13.718208 3.433139 22.728589 -0.571045 O 12.857914 5.720686 21.399124 -0.579292 O 8.071073 3.411318 7.405945 -0.587516 O 2.418125 1.443810 21.208843 -0.590514 O 6.830040 7.746384 7.151318 -0.590686 O 0.475196 7.779115 22.968693 -0.581969 O 0.813792 5.658861 22.728589 -0.571045 O 1.674086 3.371314 21.399124 -0.579292 O 6.460927 5.680682 7.405945 -0.587516 O 4.847875 1.443810 8.690343 -0.590514 O 0.435960 7.746384 19.669818 -0.590686 O 6.790804 7.779115 10.450193 -0.581969 O 6.452208 5.658861 10.210089 -0.571045 O 5.591914 3.371314 8.880624 -0.579292 O 0.805073 5.680682 19.924445 -0.587516 O 9.684125 7.648190 8.690343 -0.590514 O 14.096040 1.345616 19.669818 -0.590686 O 7.741196 1.312885 10.450193 -0.581969 O 8.079792 3.433139 10.210089 -0.571045 O 8.940086 5.720686 8.880624 -0.579292 O 13.726927 3.411318 19.924445 -0.587516 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 Zn 7.779852 17.150240 16.225979 0.865350 90.526149 0.18523515E+04 0.58751749E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107960 125.358959 0.477149 0.404720 -1.141413 0.003233 -0.048234 0.002236 0.048393 0.009030 0.009195 0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706258 17.518229 -1.318286 -0.182708 24.890304 -1.205385 16.710240 0.000000 2 Zn 6.752148 10.125760 16.225979 0.865350 90.526148 0.18523515E+04 0.58751748E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107960 125.358958 0.477149 0.404720 -1.141413 -0.003233 0.048234 0.002236 0.048393 0.009030 -0.009195 -0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706257 17.518229 -1.318286 0.182708 24.890304 1.205385 16.710239 0.000000 3 Zn 0.513852 10.125760 3.707479 0.865350 90.526149 0.18523515E+04 0.58751749E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107960 125.358960 0.477149 0.404720 -1.141413 0.003233 0.048234 0.002236 0.048393 -0.009030 0.009195 -0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706258 17.518230 1.318286 -0.182708 24.890304 1.205385 16.710240 0.000000 4 Zn 14.018148 17.150240 3.707479 0.865350 90.526149 0.18523515E+04 0.58751748E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107960 125.358958 0.477149 0.404720 -1.141413 -0.003233 -0.048234 0.002236 0.048393 -0.009030 -0.009195 0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706257 17.518229 1.318286 0.182708 24.890304 -1.205385 16.710239 0.000000 5 Zn 7.266000 13.638000 16.233240 1.127968 97.980072 0.12198389E+04 0.35260025E+05 18.913088 12.719733 -0.003790 1.894344 0.999862 42.224599 113.826346 0.426031 0.497376 -1.071575 -0.000000 0.000000 -0.006276 0.006276 0.006540 0.000000 -0.000000 0.120078 0.138122 -0.083415 0.037374 0.046041 25.654629 23.818984 -1.812923 -0.000000 27.513225 0.000000 25.631678 0.000000 6 Zn 0.000000 13.638000 3.714740 1.127968 97.980076 0.12198390E+04 0.35260027E+05 18.913088 12.719733 -0.003790 1.894344 0.999862 42.224599 113.826344 0.426031 0.497376 -1.071575 -0.000000 -0.000000 -0.006276 0.006276 -0.006540 -0.000000 -0.000000 0.120078 0.138122 -0.083415 0.037374 0.046041 25.654629 23.818985 1.812922 -0.000000 27.513225 -0.000000 25.631678 0.000000 7 Zn 14.018148 8.058240 21.329521 0.865350 90.526148 0.18523515E+04 0.58751748E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107960 125.358958 0.477149 0.404720 -1.141413 -0.003233 -0.048234 -0.002236 0.048393 -0.009030 0.009195 -0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706257 17.518229 1.318286 -0.182708 24.890304 1.205385 16.710239 0.000000 8 Zn 0.513852 1.033760 21.329521 0.865350 90.526149 0.18523515E+04 0.58751749E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107960 125.358959 0.477149 0.404720 -1.141413 0.003233 0.048234 -0.002236 0.048393 -0.009030 -0.009195 0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706258 17.518229 1.318286 0.182708 24.890304 -1.205385 16.710240 0.000000 9 Zn 6.752148 1.033760 8.811021 0.865350 90.526152 0.18523516E+04 0.58751751E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107961 125.358961 0.477149 0.404720 -1.141413 -0.003233 0.048234 -0.002236 0.048393 0.009030 0.009195 0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706258 17.518229 -1.318286 -0.182708 24.890305 -1.205385 16.710240 0.000000 10 Zn 7.779852 8.058240 8.811021 0.865350 90.526149 0.18523515E+04 0.58751749E+05 16.592806 14.139159 0.254925 1.946742 0.997208 46.107960 125.358959 0.477149 0.404720 -1.141413 0.003233 -0.048234 -0.002236 0.048393 0.009030 -0.009195 -0.002844 0.082450 0.159697 -0.068846 0.013351 0.055496 19.706258 17.518229 -1.318286 0.182708 24.890304 1.205385 16.710240 0.000000 11 Zn 0.000000 4.546000 21.322260 1.127968 97.980075 0.12198389E+04 0.35260027E+05 18.913088 12.719733 -0.003790 1.894344 0.999862 42.224599 113.826346 0.426031 0.497376 -1.071575 -0.000000 -0.000000 0.006276 0.006276 -0.006540 -0.000000 -0.000000 0.120078 0.138122 -0.083415 0.037374 0.046041 25.654630 23.818985 1.812922 0.000000 27.513226 0.000000 25.631678 0.000000 12 Zn 7.266000 4.546000 8.803760 1.127968 97.980078 0.12198390E+04 0.35260028E+05 18.913088 12.719733 -0.003790 1.894344 0.999862 42.224600 113.826346 0.426031 0.497376 -1.071575 -0.000000 0.000000 0.006276 0.006276 0.006540 -0.000000 -0.000000 0.120078 0.138122 -0.083415 0.037374 0.046041 25.654629 23.818985 -1.812923 0.000000 27.513226 -0.000000 25.631678 0.000000 13 H 6.957922 1.200144 14.386260 0.099857 1.121318 0.78777603E+01 0.77033114E+02 1.775071 1.632207 -1.105163 2.352577 0.996539 3.574649 9.984427 0.493915 1.268174 -0.710607 -0.013062 -0.020649 -0.041459 0.048123 -0.004304 0.013965 0.000441 -0.008247 0.040224 -0.018274 -0.001594 0.019867 1.863034 1.436406 0.182690 0.191182 2.035511 0.542150 2.117183 0.000000 14 H 6.725410 3.482236 14.358720 0.127761 0.983882 0.71691070E+01 0.68817193E+02 1.659133 1.586022 -1.076272 2.378546 0.996820 3.483285 9.799778 0.484942 1.315783 -0.700546 -0.011229 0.013050 -0.030491 0.035015 0.001016 0.012092 0.002292 -0.014751 0.030801 -0.017731 0.001783 0.015948 1.685116 1.432154 -0.193666 0.237893 1.733557 -0.301212 1.889637 0.000000 15 H 8.050728 3.607706 18.116773 0.126382 1.006875 0.73315554E+01 0.71171417E+02 1.718110 1.628744 -1.221428 2.309316 0.994911 3.633814 10.471640 0.465003 1.356878 -0.691278 0.010696 0.017771 0.027651 0.034566 -0.000161 0.007978 0.000665 -0.018378 0.008973 -0.014363 0.006433 0.007929 1.750456 1.413050 0.049906 0.170433 1.722406 0.395096 2.115913 0.000000 16 H 8.275974 1.312885 18.054181 0.100902 1.225096 0.90297134E+01 0.90391763E+02 1.836591 1.719448 -0.784274 2.511246 0.999604 3.330462 9.089411 0.498328 1.227823 -0.724066 0.018619 -0.022160 0.039494 0.048964 -0.004588 0.012770 -0.002474 -0.015892 0.031441 -0.019244 0.002005 0.017238 1.876282 1.560945 -0.159309 0.232172 1.913299 -0.392041 2.154600 -0.000000 17 H 9.168239 9.482956 12.736322 0.116764 1.085228 0.77083993E+01 0.74310464E+02 1.688125 1.580592 -0.899437 2.454204 0.999028 3.316977 8.937777 0.522774 1.215365 -0.724564 -0.008587 -0.036750 0.013152 0.039966 0.000170 -0.005558 -0.000561 -0.031269 -0.016291 -0.015877 -0.002489 0.018366 1.745663 1.473675 0.264827 -0.227310 2.071290 -0.335984 1.692023 0.000000 18 H 10.396193 9.539326 10.780932 0.116447 1.118257 0.80871408E+01 0.79521829E+02 1.770343 1.655215 -1.070630 2.372620 0.996953 3.508078 9.793957 0.490309 1.270413 -0.711000 0.005965 -0.033218 -0.015311 0.037060 -0.000004 -0.008943 -0.003282 -0.020971 -0.008398 -0.015555 0.002768 0.012787 1.835603 1.557580 -0.150894 -0.274586 2.109391 0.406029 1.839838 -0.000000 19 H 10.622892 13.532533 11.008769 0.111361 1.121248 0.83562322E+01 0.81551101E+02 1.674672 1.608530 -0.857354 2.466932 0.999190 3.286735 8.684024 0.540515 1.161125 -0.738689 0.012177 0.032585 -0.010319 0.036284 0.003610 -0.009394 0.002588 -0.025177 -0.008636 -0.017895 0.003247 0.014648 1.681161 1.484389 0.181337 -0.198611 1.887382 -0.201851 1.671713 -0.000001 20 H 9.396391 13.497983 12.971670 0.122297 1.016098 0.71818564E+01 0.68196871E+02 1.635344 1.541539 -0.831510 2.490586 0.999571 3.244904 8.751467 0.519846 1.240804 -0.718959 -0.004832 0.036206 0.021159 0.042213 0.001058 -0.006549 0.005185 -0.029139 -0.018750 -0.016326 -0.002446 0.018772 1.687488 1.395249 -0.151013 -0.143368 1.889433 0.388815 1.777783 -0.000000 21 H 11.942398 9.664796 9.411408 0.100338 1.244150 0.91233272E+01 0.92159932E+02 1.873297 1.736028 -1.176635 2.310590 0.995536 3.653746 10.231259 0.489470 1.238772 -0.717794 -0.004003 -0.029323 0.017599 0.034433 -0.005948 -0.007518 -0.007348 -0.018698 0.008078 -0.017005 0.003828 0.013178 1.937838 1.581847 0.050580 -0.265387 2.357545 -0.354400 1.874122 -0.000001 22 H 11.122793 13.417974 8.923187 0.102585 1.170298 0.87225433E+01 0.86319511E+02 1.742660 1.657702 -0.952970 2.416916 0.998511 3.401530 9.145109 0.523889 1.181411 -0.733150 -0.017138 0.027771 0.006588 0.033292 -0.008054 -0.009336 -0.005927 -0.019976 -0.007395 -0.018793 0.004240 0.014553 1.759565 1.692457 -0.353425 -0.273130 1.930315 0.175506 1.655923 0.000000 23 H 12.198161 16.682002 16.814849 0.110990 1.090469 0.75041162E+01 0.72699638E+02 1.757791 1.602845 -1.211197 2.306356 0.994555 3.609332 10.128049 0.492446 1.283851 -0.706418 -0.003823 0.037372 0.005789 0.038010 0.003728 0.000321 0.003901 -0.010629 -0.035697 -0.012545 -0.000482 0.013027 1.844521 1.575967 -0.226405 0.047926 2.633343 0.093825 1.324253 -0.000000 24 H 14.302394 15.821898 16.897471 0.105031 1.138292 0.83245950E+01 0.81801070E+02 1.740745 1.641698 -0.837531 2.473151 0.999116 3.419064 9.298650 0.513399 1.214101 -0.724819 0.024522 0.024185 0.004867 0.034784 0.003651 0.003677 0.004739 -0.004476 -0.049443 -0.017683 0.003991 0.013692 1.776230 2.155109 0.216288 0.146735 1.743933 0.116609 1.429649 -0.000000 25 H 12.882618 12.177825 16.301591 0.113062 1.082254 0.78990768E+01 0.75915262E+02 1.627938 1.557131 -0.867353 2.463856 0.999135 3.215533 8.395629 0.553666 1.151079 -0.741248 0.001743 -0.034536 -0.003815 0.034790 0.003690 0.001922 0.002235 -0.008323 -0.051741 -0.017538 0.003110 0.014428 1.639503 1.619004 -0.206951 0.065333 1.980312 0.033507 1.319194 -0.000001 26 H 10.744961 13.048838 16.108806 0.121067 1.043475 0.73540256E+01 0.70802746E+02 1.709919 1.592557 -0.986459 2.418726 0.997991 3.433820 9.568486 0.491909 1.293291 -0.705961 -0.031723 -0.026225 -0.007228 0.041789 0.006403 0.003222 0.002361 -0.011451 -0.047773 -0.016534 -0.000387 0.016921 1.778912 2.232520 0.399780 0.213488 1.666582 0.116352 1.437634 -0.000000 27 H 13.091879 9.657522 7.446004 0.099293 1.145464 0.81452650E+01 0.79973609E+02 1.768849 1.635845 -1.038049 2.373208 0.997412 3.574563 9.865618 0.506354 1.231998 -0.718837 0.013876 -0.029667 -0.011925 0.034855 -0.007703 -0.002728 -0.001919 -0.023631 -0.016891 -0.012709 -0.004261 0.016971 1.834652 1.558107 -0.323654 -0.279945 2.314455 0.202734 1.631395 -0.000000 28 H 12.490254 13.434339 7.077960 0.108326 1.113601 0.80478052E+01 0.78369650E+02 1.714339 1.612817 -0.868473 2.460488 0.999213 3.354556 9.064739 0.518934 1.212059 -0.725548 0.009940 0.033094 -0.016961 0.038493 -0.001508 -0.008546 -0.005890 -0.027341 -0.022175 -0.018042 -0.000661 0.018702 1.759071 1.495341 0.184033 -0.217822 2.024277 -0.432315 1.757596 -0.000000 29 H 7.574078 7.891856 14.386260 0.099857 1.121318 0.78777603E+01 0.77033114E+02 1.775071 1.632207 -1.105163 2.352578 0.996539 3.574649 9.984427 0.493915 1.268174 -0.710607 0.013062 0.020649 -0.041459 0.048123 -0.004304 -0.013965 -0.000441 -0.008247 0.040224 -0.018274 -0.001594 0.019867 1.863034 1.436406 0.182690 -0.191182 2.035511 -0.542150 2.117183 0.000000 30 H 7.806590 5.609764 14.358720 0.127761 0.983882 0.71691070E+01 0.68817193E+02 1.659133 1.586022 -1.076272 2.378546 0.996820 3.483285 9.799778 0.484942 1.315783 -0.700546 0.011229 -0.013050 -0.030491 0.035015 0.001016 -0.012092 -0.002292 -0.014751 0.030801 -0.017731 0.001783 0.015948 1.685116 1.432154 -0.193666 -0.237893 1.733557 0.301212 1.889637 0.000000 31 H 6.481272 5.484294 18.116773 0.126382 1.006875 0.73315554E+01 0.71171417E+02 1.718110 1.628744 -1.221428 2.309316 0.994911 3.633814 10.471640 0.465003 1.356878 -0.691278 -0.010696 -0.017771 0.027651 0.034566 -0.000161 -0.007978 -0.000665 -0.018378 0.008973 -0.014363 0.006433 0.007929 1.750456 1.413050 0.049906 -0.170433 1.722406 -0.395096 2.115913 0.000000 32 H 6.256026 7.779115 18.054181 0.100902 1.225095 0.90297116E+01 0.90391738E+02 1.836591 1.719448 -0.784274 2.511246 0.999604 3.330462 9.089410 0.498328 1.227822 -0.724066 -0.018619 0.022160 0.039494 0.048964 -0.004588 -0.012770 0.002474 -0.015892 0.031441 -0.019244 0.002005 0.017238 1.876281 1.560945 -0.159309 -0.232172 1.913299 0.392041 2.154600 -0.000000 33 H 5.363761 17.793044 12.736322 0.116764 1.085228 0.77083993E+01 0.74310462E+02 1.688125 1.580592 -0.899437 2.454204 0.999028 3.316977 8.937776 0.522774 1.215365 -0.724564 0.008587 0.036750 0.013152 0.039966 0.000170 0.005558 0.000561 -0.031269 -0.016291 -0.015877 -0.002489 0.018366 1.745662 1.473675 0.264827 0.227310 2.071290 0.335984 1.692023 0.000000 34 H 4.135807 17.736674 10.780932 0.116447 1.118257 0.80871366E+01 0.79521778E+02 1.770342 1.655214 -1.070629 2.372620 0.996953 3.508077 9.793954 0.490309 1.270413 -0.711000 -0.005965 0.033218 -0.015311 0.037060 -0.000004 0.008943 0.003282 -0.020971 -0.008398 -0.015555 0.002768 0.012787 1.835603 1.557580 -0.150894 0.274586 2.109391 -0.406029 1.839838 -0.000000 35 H 3.909108 13.743467 11.008769 0.111361 1.121248 0.83562322E+01 0.81551101E+02 1.674672 1.608530 -0.857354 2.466932 0.999190 3.286735 8.684024 0.540515 1.161125 -0.738689 -0.012177 -0.032585 -0.010319 0.036284 0.003610 0.009394 -0.002588 -0.025177 -0.008636 -0.017895 0.003247 0.014648 1.681161 1.484389 0.181337 0.198611 1.887382 0.201851 1.671713 -0.000001 36 H 5.135609 13.778017 12.971670 0.122297 1.016099 0.71818565E+01 0.68196870E+02 1.635344 1.541538 -0.831510 2.490586 0.999571 3.244904 8.751466 0.519847 1.240804 -0.718959 0.004832 -0.036206 0.021159 0.042213 0.001058 0.006549 -0.005185 -0.029139 -0.018750 -0.016326 -0.002446 0.018772 1.687488 1.395249 -0.151013 0.143368 1.889433 -0.388815 1.777783 -0.000000 37 H 2.589602 17.611204 9.411408 0.100338 1.244150 0.91233239E+01 0.92159895E+02 1.873297 1.736028 -1.176635 2.310590 0.995536 3.653745 10.231257 0.489469 1.238773 -0.717794 0.004003 0.029323 0.017599 0.034433 -0.005948 0.007518 0.007348 -0.018698 0.008078 -0.017005 0.003828 0.013178 1.937838 1.581847 0.050580 0.265387 2.357545 0.354400 1.874122 -0.000001 38 H 3.409207 13.858026 8.923187 0.102585 1.170298 0.87225461E+01 0.86319545E+02 1.742660 1.657702 -0.952970 2.416916 0.998511 3.401531 9.145112 0.523889 1.181411 -0.733150 0.017138 -0.027771 0.006588 0.033292 -0.008054 0.009336 0.005927 -0.019976 -0.007395 -0.018793 0.004240 0.014553 1.759565 1.692457 -0.353425 0.273130 1.930315 -0.175506 1.655923 0.000000 39 H 2.333839 10.593998 16.814849 0.110990 1.090469 0.75041162E+01 0.72699638E+02 1.757791 1.602845 -1.211197 2.306356 0.994555 3.609332 10.128049 0.492446 1.283851 -0.706418 0.003823 -0.037372 0.005789 0.038010 0.003728 -0.000321 -0.003901 -0.010629 -0.035697 -0.012545 -0.000482 0.013027 1.844521 1.575967 -0.226405 -0.047926 2.633343 -0.093825 1.324253 -0.000000 40 H 0.229606 11.454102 16.897471 0.105031 1.138292 0.83245950E+01 0.81801070E+02 1.740745 1.641698 -0.837531 2.473151 0.999116 3.419064 9.298650 0.513399 1.214101 -0.724819 -0.024522 -0.024185 0.004867 0.034784 0.003651 -0.003677 -0.004739 -0.004476 -0.049443 -0.017683 0.003991 0.013692 1.776230 2.155109 0.216288 -0.146735 1.743933 -0.116609 1.429649 -0.000000 41 H 1.649382 15.098175 16.301591 0.113062 1.082254 0.78990756E+01 0.75915249E+02 1.627938 1.557131 -0.867353 2.463856 0.999135 3.215533 8.395629 0.553666 1.151079 -0.741248 -0.001743 0.034536 -0.003815 0.034790 0.003690 -0.001922 -0.002235 -0.008323 -0.051741 -0.017538 0.003110 0.014428 1.639503 1.619004 -0.206951 -0.065333 1.980312 -0.033507 1.319194 -0.000001 42 H 3.787039 14.227162 16.108806 0.121067 1.043475 0.73540264E+01 0.70802757E+02 1.709919 1.592557 -0.986459 2.418726 0.997991 3.433820 9.568487 0.491909 1.293291 -0.705961 0.031723 0.026225 -0.007228 0.041789 0.006403 -0.003222 -0.002361 -0.011451 -0.047773 -0.016534 -0.000387 0.016921 1.778912 2.232520 0.399780 -0.213488 1.666582 -0.116352 1.437634 -0.000000 43 H 1.440121 17.618478 7.446004 0.099293 1.145464 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0.361337 -1.136406 0.001064 -0.023672 0.016433 0.028836 -0.028256 -0.076220 -0.007605 0.030531 -0.066811 -0.084578 -0.001364 0.085942 12.962417 8.347952 -2.555223 3.471901 15.476821 -7.344538 15.062478 0.000000 403 O 8.940086 5.720686 8.880624 -0.579292 44.921922 0.56619800E+03 0.13841130E+05 10.153603 7.455073 0.030411 2.058713 0.996313 27.921470 74.939361 0.680669 0.368101 -1.127575 0.034857 0.013216 0.004211 0.037516 0.025123 0.008834 0.000278 -0.016873 0.309361 -0.078334 -0.025282 0.103616 12.479926 18.778201 5.487839 -1.420435 12.182407 -0.722918 6.479169 0.000001 404 O 13.726927 3.411318 19.924445 -0.587516 44.643374 0.56497041E+03 0.13758442E+05 10.021823 7.362353 0.234386 2.124288 0.997782 27.678862 73.356496 0.699075 0.359782 -1.137762 0.000295 -0.031126 -0.015823 0.034918 0.029250 -0.074316 0.010253 0.043073 -0.074719 -0.083923 -0.004194 0.088117 12.522151 8.475160 2.963987 3.862769 14.756047 7.041863 14.335246 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000062 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= 299960 The rms potential error without charges in kcal/mol is= 2.86852 The rms potential error with partial charges in kcal/mol is= 0.52194 The RRMSE value at monopole order= 0.18196 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52677 The RRMSE value at monopole order with cloud penetration is= 0.18364 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49632 The RRMSE value at dipole order= 0.17302 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49298 The RRMSE value at dipole order with cloud penetration= 0.17186 ****************************************************** 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.