648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.707300 0.000000 0.000000 }, { 0.000000 27.873000 0.000000 }, { 0.000000 0.000000 45.852000 }] Zn 2.218801 26.266122 19.708565 0.449602 Zn 1.955620 21.058609 31.595696 0.462903 Zn 4.807698 27.096458 26.903202 0.458163 Zn 11.488499 15.543378 42.634565 0.449583 Zn 11.751680 20.750891 8.669696 0.462925 Zn 8.899602 14.713042 3.977202 0.458147 Zn 9.072451 1.606878 3.217435 0.449580 Zn 8.809270 6.814391 37.182304 0.462922 Zn 11.661348 0.776542 41.874798 0.458148 Zn 4.634849 12.329622 26.143435 0.449603 Zn 4.898030 7.122109 14.256304 0.462900 Zn 2.045952 13.159958 18.948798 0.458175 Zn 11.488499 1.606878 26.143435 0.449603 Zn 11.751680 6.814391 14.256304 0.462901 Zn 8.899602 0.776542 18.948798 0.458176 Zn 2.218801 12.329622 3.217435 0.449580 Zn 1.955620 7.122109 37.182304 0.462922 Zn 4.807698 13.159958 41.874798 0.458148 Zn 4.634849 26.266122 42.634565 0.449583 Zn 4.898030 21.058609 8.669696 0.462925 Zn 2.045952 27.096458 3.977202 0.458147 Zn 9.072451 15.543378 19.708565 0.449602 Zn 8.809270 20.750891 31.595696 0.462903 Zn 11.661348 14.713042 26.903202 0.458162 H 13.183681 26.777591 20.862660 0.087450 H 11.899307 26.228493 22.715081 0.126381 H 1.414593 24.341491 24.269464 0.136137 H 2.623577 24.979783 22.407872 0.086797 H 9.011179 26.064042 24.333656 0.124763 H 6.859133 26.869572 24.682132 0.093067 H 6.853650 25.464773 28.382388 0.094559 H 8.996101 24.645307 28.125617 0.125371 H 11.581298 22.814051 29.230650 0.124057 H 12.776574 21.796686 30.922589 0.085850 H 2.478280 22.574343 29.152702 0.092250 H 1.388549 23.580558 27.364474 0.129241 H 12.599750 18.535545 10.463426 0.100831 H 13.449603 18.220580 12.609300 0.132372 H 0.429038 22.192483 12.820219 0.131178 H 13.334461 22.387594 10.633079 0.094600 H 1.085618 16.311280 15.131160 0.135633 H 1.474905 14.282125 16.194926 0.097373 H 1.606496 16.035337 19.711775 0.091248 H 1.299452 18.117450 18.739712 0.129602 H 1.716154 21.325632 18.918535 0.132655 H 2.146563 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24.333656 0.124763 H 0.005483 14.939928 24.682132 0.093067 H 0.000000 16.344727 28.382388 0.094559 H 2.142451 17.164193 28.125617 0.125371 H 4.727648 18.995450 29.230650 0.124057 H 5.922924 20.012814 30.922589 0.085850 H 9.331930 19.235157 29.152702 0.092250 H 8.242199 18.228942 27.364474 0.129241 H 5.746100 23.273955 10.463426 0.100831 H 6.595953 23.588920 12.609300 0.132373 H 7.282688 19.617017 12.820219 0.131178 H 6.480811 19.421906 10.633079 0.094600 H 7.939268 25.498220 15.131160 0.135633 H 8.328555 27.527375 16.194926 0.097372 H 8.460146 25.774163 19.711775 0.091248 H 8.153102 23.692050 18.739712 0.129602 H 8.569804 20.483868 18.918535 0.132656 H 9.000213 18.532758 20.092346 0.097082 H 8.047556 16.328003 16.974410 0.093902 H 7.674717 18.220580 15.672214 0.138377 C 13.578451 26.273090 21.566030 0.087662 C 12.802618 25.935827 22.659141 -0.144674 C 13.353652 25.177681 23.663759 0.068277 C 0.995150 24.832056 23.573889 -0.144505 C 1.705188 25.216703 22.462895 0.081094 C 12.569594 24.795821 24.875627 0.365646 C 10.643718 24.820907 26.048521 0.374422 C 12.499687 23.903885 26.948596 0.378601 C 9.246945 25.269662 26.191121 0.058670 C 8.587623 25.935827 25.176416 -0.137097 C 7.304620 26.420817 25.390086 0.094396 C 7.303249 25.598563 27.555218 0.084801 C 8.573916 25.102424 27.406199 -0.134439 C 13.213837 23.273955 28.081140 0.063689 C 12.528472 22.758305 29.179754 -0.139362 C 13.250847 22.164610 30.186206 0.090551 C 1.529735 22.610578 29.153160 0.096824 C 0.888233 23.215422 28.083433 -0.139181 C 12.912277 19.288116 10.952667 0.094449 C 13.412593 19.093005 12.234231 -0.150288 C 0.148039 20.174477 12.957317 0.054521 C 0.117883 21.425975 12.354363 -0.147776 C 13.331720 21.534680 11.057210 0.105252 C 0.566111 20.043474 14.371392 0.377685 C 1.022565 18.769678 16.189424 0.378144 C 1.060945 21.021817 16.348989 0.374458 C 1.188423 17.440136 16.829977 0.055057 C 1.213096 16.280619 16.070209 -0.148303 C 1.429671 15.073718 16.718556 0.097961 C 1.518769 16.093870 18.769975 0.103125 C 1.330979 17.339793 18.194532 -0.151954 C 1.261072 22.242654 17.161487 0.056985 C 1.627057 22.170184 18.489819 -0.153745 C 1.861451 23.335276 19.185852 0.086285 C 1.317272 24.625795 17.361401 0.101249 C 1.088360 23.505301 16.577791 -0.148197 C 0.128849 15.536410 44.492030 0.087652 C 0.904682 15.873674 45.585141 -0.144675 C 0.353648 16.631819 0.737759 0.068292 C 12.712150 16.977444 0.647889 -0.144491 C 12.002112 16.592797 45.388895 0.081093 C 1.137706 17.013679 1.949627 0.365630 C 3.063582 16.988594 3.122521 0.374418 C 1.207613 17.905615 4.022596 0.378616 C 4.460355 16.539838 3.265121 0.058666 C 5.119677 15.873674 2.250416 -0.137113 C 6.402680 15.388683 2.464086 0.094376 C 6.404051 16.210937 4.629218 0.084825 C 5.133384 16.707076 4.480199 -0.134417 C 0.493463 18.535545 5.155140 0.063659 C 1.178828 19.051196 6.253754 -0.139350 C 0.456453 19.644890 7.260206 0.090582 C 12.177565 19.198922 6.227160 0.096825 C 12.819067 18.594078 5.157433 -0.139195 C 0.795023 22.521384 33.878667 0.094477 C 0.294707 22.716495 35.160231 -0.150289 C 13.559261 21.635023 35.883317 0.054482 C 13.589417 20.383525 35.280363 -0.147777 C 0.375580 20.274820 33.983210 0.105268 C 13.141189 21.766026 37.297392 0.377715 C 12.684735 23.039822 39.115424 0.378137 C 12.646355 20.787683 39.274989 0.374445 C 12.518877 24.369364 39.755977 0.055071 C 12.494204 25.528881 38.996209 -0.148277 C 12.277629 26.735782 39.644556 0.097972 C 12.188531 25.715630 41.695975 0.103106 C 12.376321 24.469707 41.120532 -0.151966 C 12.446228 19.566846 40.087487 0.057006 C 12.080243 19.639316 41.415819 -0.153745 C 11.845849 18.474224 42.111852 0.086277 C 12.390028 17.183705 40.287401 0.101245 C 12.618940 18.304199 39.503791 -0.148176 C 6.724801 1.599910 1.359970 0.087661 C 5.948968 1.937174 0.266859 -0.144672 C 6.500002 2.695319 45.114241 0.068285 C 7.848800 3.040944 45.204111 -0.144495 C 8.558838 2.656297 0.463105 0.081096 C 5.715944 3.077179 43.902373 0.365638 C 3.790068 3.052094 42.729479 0.374421 C 5.646037 3.969115 41.829404 0.378617 C 2.393295 2.603338 42.586879 0.058665 C 1.733973 1.937174 43.601584 -0.137107 C 0.450970 1.452183 43.387914 0.094380 C 0.449599 2.274437 41.222782 0.084825 C 1.720266 2.770576 41.371801 -0.134420 C 6.360187 4.599045 40.696860 0.063663 C 5.674822 5.114696 39.598246 -0.139349 C 6.397197 5.708390 38.591794 0.090581 C 8.383385 5.262422 39.624840 0.096827 C 7.741883 4.657578 40.694567 -0.139190 C 6.058627 8.584884 11.973333 0.094475 C 6.558943 8.779995 10.691769 -0.150288 C 7.001689 7.698523 9.968683 0.054481 C 6.971533 6.447025 10.571637 -0.147777 C 6.478070 6.338320 11.868790 0.105266 C 7.419761 7.829526 8.554608 0.377715 C 7.876215 9.103322 6.736576 0.378137 C 7.914595 6.851183 6.577011 0.374446 C 8.042073 10.432864 6.096023 0.055070 C 8.066746 11.592381 6.855791 -0.148278 C 8.283321 12.799282 6.207444 0.097971 C 8.372419 11.779130 4.156025 0.103104 C 8.184629 10.533207 4.731468 -0.151966 C 8.114722 5.630346 5.764513 0.057006 C 8.480707 5.702816 4.436181 -0.153746 C 8.715101 4.537724 3.740148 0.086275 C 8.170922 3.247205 5.564599 0.101249 C 7.942010 4.367699 6.348209 -0.148175 C 6.982499 12.336590 24.285970 0.087652 C 7.758332 11.999327 23.192859 -0.144674 C 7.207298 11.241181 22.188241 0.068286 C 5.858500 10.895556 22.278111 -0.144496 C 5.148462 11.280203 23.389105 0.081095 C 7.991356 10.859321 20.976373 0.365639 C 9.917232 10.884407 19.803479 0.374423 C 8.061263 9.967385 18.903404 0.378603 C 11.314005 11.333162 19.660879 0.058668 C 11.973327 11.999327 20.675584 -0.137104 C 13.256330 12.484317 20.461914 0.094390 C 13.257701 11.662063 18.296782 0.084802 C 11.987034 11.165924 18.445801 -0.134436 C 7.347113 9.337455 17.770860 0.063689 C 8.032478 8.821805 16.672246 -0.139360 C 7.310103 8.228110 15.665794 0.090552 C 5.323915 8.674078 16.698840 0.096825 C 5.965417 9.278922 17.768567 -0.139179 C 7.648673 5.351616 34.899333 0.094450 C 7.148357 5.156505 33.617769 -0.150284 C 6.705611 6.237977 32.894683 0.054523 C 6.735767 7.489475 33.497637 -0.147775 C 7.229230 7.598180 34.794790 0.105255 C 6.287539 6.106974 31.480608 0.377688 C 5.831085 4.833178 29.662576 0.378145 C 5.792705 7.085317 29.503011 0.374459 C 5.665227 3.503636 29.022023 0.055054 C 5.640554 2.344119 29.781791 -0.148304 C 5.423979 1.137218 29.133444 0.097964 C 5.334881 2.157370 27.082025 0.103128 C 5.522671 3.403293 27.657468 -0.151953 C 5.592578 8.306154 28.690513 0.056985 C 5.226593 8.233684 27.362181 -0.153742 C 4.992199 9.398776 26.666148 0.086291 C 5.536378 10.689296 28.490599 0.101245 C 5.765290 9.568801 29.274209 -0.148197 C 0.128849 1.599910 24.285970 0.087652 C 0.904682 1.937174 23.192859 -0.144675 C 0.353648 2.695319 22.188241 0.068285 C 12.712150 3.040944 22.278111 -0.144496 C 12.002112 2.656297 23.389105 0.081095 C 1.137706 3.077179 20.976373 0.365639 C 3.063582 3.052094 19.803479 0.374423 C 1.207613 3.969115 18.903404 0.378602 C 4.460355 2.603338 19.660879 0.058668 C 5.119677 1.937174 20.675584 -0.137104 C 6.402680 1.452183 20.461914 0.094390 C 6.404051 2.274437 18.296782 0.084801 C 5.133384 2.770576 18.445801 -0.134437 C 0.493463 4.599045 17.770860 0.063690 C 1.178828 5.114696 16.672246 -0.139360 C 0.456453 5.708390 15.665794 0.090551 C 12.177565 5.262422 16.698840 0.096825 C 12.819067 4.657578 17.768567 -0.139179 C 0.795023 8.584884 34.899333 0.094450 C 0.294707 8.779995 33.617769 -0.150284 C 13.559261 7.698523 32.894683 0.054523 C 13.589417 6.447025 33.497637 -0.147775 C 0.375580 6.338320 34.794790 0.105255 C 13.141189 7.829526 31.480608 0.377688 C 12.684735 9.103322 29.662576 0.378145 C 12.646355 6.851183 29.503011 0.374460 C 12.518877 10.432864 29.022023 0.055055 C 12.494204 11.592381 29.781791 -0.148303 C 12.277629 12.799282 29.133444 0.097964 C 12.188531 11.779130 27.082025 0.103127 C 12.376321 10.533207 27.657468 -0.151953 C 12.446228 5.630346 28.690513 0.056984 C 12.080243 5.702816 27.362181 -0.153742 C 11.845849 4.537724 26.666148 0.086291 C 12.390028 3.247205 28.490599 0.101245 C 12.618940 4.367699 29.274209 -0.148197 C 13.578451 12.336590 1.359970 0.087661 C 12.802618 11.999327 0.266859 -0.144672 C 13.353652 11.241181 45.114241 0.068285 C 0.995150 10.895556 45.204111 -0.144495 C 1.705188 11.280203 0.463105 0.081096 C 12.569594 10.859321 43.902373 0.365638 C 10.643718 10.884407 42.729479 0.374421 C 12.499687 9.967385 41.829404 0.378617 C 9.246945 11.333162 42.586879 0.058665 C 8.587623 11.999327 43.601584 -0.137107 C 7.304620 12.484317 43.387914 0.094380 C 7.303249 11.662063 41.222782 0.084825 C 8.573916 11.165924 41.371801 -0.134420 C 13.213837 9.337455 40.696860 0.063663 C 12.528472 8.821805 39.598246 -0.139349 C 13.250847 8.228110 38.591794 0.090581 C 1.529735 8.674078 39.624840 0.096827 C 0.888233 9.278922 40.694567 -0.139190 C 12.912277 5.351616 11.973333 0.094475 C 13.412593 5.156505 10.691769 -0.150288 C 0.148039 6.237977 9.968683 0.054481 C 0.117883 7.489475 10.571637 -0.147777 C 13.331720 7.598180 11.868790 0.105266 C 0.566111 6.106974 8.554608 0.377715 C 1.022565 4.833178 6.736576 0.378137 C 1.060945 7.085317 6.577011 0.374445 C 1.188423 3.503636 6.096023 0.055070 C 1.213096 2.344119 6.855791 -0.148278 C 1.429671 1.137218 6.207444 0.097971 C 1.518769 2.157370 4.156025 0.103104 C 1.330979 3.403293 4.731468 -0.151966 C 1.261072 8.306154 5.764513 0.057006 C 1.627057 8.233684 4.436181 -0.153746 C 1.861451 9.398776 3.740148 0.086275 C 1.317272 10.689296 5.564599 0.101249 C 1.088360 9.568801 6.348209 -0.148175 C 6.982499 26.273090 44.492030 0.087652 C 7.758332 25.935827 45.585141 -0.144675 C 7.207298 25.177681 0.737759 0.068292 C 5.858500 24.832056 0.647889 -0.144491 C 5.148462 25.216703 45.388895 0.081093 C 7.991356 24.795821 1.949627 0.365630 C 9.917232 24.820907 3.122521 0.374418 C 8.061263 23.903885 4.022596 0.378616 C 11.314005 25.269662 3.265121 0.058666 C 11.973327 25.935827 2.250416 -0.137113 C 13.256330 26.420817 2.464086 0.094376 C 13.257701 25.598563 4.629218 0.084825 C 11.987034 25.102424 4.480199 -0.134417 C 7.347113 23.273955 5.155140 0.063659 C 8.032478 22.758305 6.253754 -0.139350 C 7.310103 22.164610 7.260206 0.090582 C 5.323915 22.610578 6.227160 0.096825 C 5.965417 23.215422 5.157433 -0.139195 C 7.648673 19.288116 33.878667 0.094476 C 7.148357 19.093005 35.160231 -0.150289 C 6.705611 20.174477 35.883317 0.054482 C 6.735767 21.425975 35.280363 -0.147777 C 7.229230 21.534680 33.983210 0.105268 C 6.287539 20.043474 37.297392 0.377715 C 5.831085 18.769678 39.115424 0.378137 C 5.792705 21.021817 39.274989 0.374445 C 5.665227 17.440136 39.755977 0.055071 C 5.640554 16.280619 38.996209 -0.148277 C 5.423979 15.073718 39.644556 0.097972 C 5.334881 16.093870 41.695975 0.103106 C 5.522671 17.339793 41.120532 -0.151966 C 5.592578 22.242654 40.087487 0.057006 C 5.226593 22.170184 41.415819 -0.153745 C 4.992199 23.335276 42.111852 0.086277 C 5.536378 24.625795 40.287401 0.101245 C 5.765290 23.505301 39.503791 -0.148176 C 6.724801 15.536410 21.566030 0.087662 C 5.948968 15.873674 22.659141 -0.144674 C 6.500002 16.631819 23.663759 0.068277 C 7.848800 16.977444 23.573889 -0.144504 C 8.558838 16.592797 22.462895 0.081094 C 5.715944 17.013679 24.875627 0.365646 C 3.790068 16.988594 26.048521 0.374422 C 5.646037 17.905615 26.948596 0.378601 C 2.393295 16.539838 26.191121 0.058670 C 1.733973 15.873674 25.176416 -0.137097 C 0.450970 15.388683 25.390086 0.094396 C 0.449599 16.210937 27.555218 0.084802 C 1.720266 16.707076 27.406199 -0.134438 C 6.360187 18.535545 28.081140 0.063689 C 5.674822 19.051196 29.179754 -0.139361 C 6.397197 19.644890 30.186206 0.090551 C 8.383385 19.198922 29.153160 0.096824 C 7.741883 18.594078 28.083433 -0.139181 C 6.058627 22.521384 10.952667 0.094449 C 6.558943 22.716495 12.234231 -0.150287 C 7.001689 21.635023 12.957317 0.054521 C 6.971533 20.383525 12.354363 -0.147777 C 6.478070 20.274820 11.057210 0.105252 C 7.419761 21.766026 14.371392 0.377685 C 7.876215 23.039822 16.189424 0.378144 C 7.914595 20.787683 16.348989 0.374458 C 8.042073 24.369364 16.829977 0.055057 C 8.066746 25.528881 16.070209 -0.148304 C 8.283321 26.735782 16.718556 0.097961 C 8.372419 25.715630 18.769975 0.103126 C 8.184629 24.469707 18.194532 -0.151954 C 8.114722 19.566846 17.161487 0.056985 C 8.480707 19.639316 18.489819 -0.153745 C 8.715101 18.474224 19.185852 0.086285 C 8.170922 17.183705 17.361401 0.101248 C 7.942010 18.304199 16.577791 -0.148197 I 1.103712 0.300192 18.460474 -0.434387 I 4.696258 25.988506 20.235405 -0.466106 I 4.123978 22.374215 31.930416 -0.470775 I 2.067335 18.579863 31.023922 -0.458173 I 3.652995 25.717581 28.702893 -0.463942 I 3.769782 27.595385 24.627568 -0.447156 I 12.603588 13.636308 41.386474 -0.434062 I 9.011042 15.820994 43.161405 -0.465942 I 9.583322 19.435285 9.004416 -0.470792 I 11.639965 23.229637 8.097922 -0.458214 I 10.054305 16.091919 5.776893 -0.463885 I 9.937518 14.214115 1.701568 -0.447114 I 7.957362 27.572808 4.465526 -0.434120 I 11.549908 1.884494 2.690595 -0.465960 I 10.977628 5.498785 36.847584 -0.470789 I 8.920985 9.293137 37.754078 -0.458204 I 10.506645 2.155419 40.075107 -0.463914 I 10.623432 0.277615 44.150432 -0.447104 I 5.749938 14.236692 27.391526 -0.434284 I 2.157392 12.052006 25.616595 -0.466071 I 2.729672 8.437715 13.921584 -0.470763 I 4.786315 4.643363 14.828078 -0.458152 I 3.200655 11.781081 17.149107 -0.463953 I 3.083868 13.658885 21.224432 -0.447217 I 12.603588 27.572808 27.391526 -0.434284 I 9.011042 1.884494 25.616595 -0.466072 I 9.583322 5.498785 13.921584 -0.470762 I 11.639965 9.293137 14.828078 -0.458155 I 10.054305 2.155419 17.149107 -0.463955 I 9.937518 0.277615 21.224432 -0.447228 I 1.103712 14.236692 4.465526 -0.434121 I 4.696258 12.052006 2.690595 -0.465959 I 4.123978 8.437715 36.847584 -0.470789 I 2.067335 4.643363 37.754078 -0.458203 I 3.652995 11.781081 40.075107 -0.463914 I 3.769782 13.658885 44.150432 -0.447105 I 5.749938 0.300192 41.386474 -0.434062 I 2.157392 25.988506 43.161405 -0.465942 I 2.729672 22.374215 9.004416 -0.470792 I 4.786315 18.579863 8.097922 -0.458215 I 3.200655 25.717581 5.776893 -0.463884 I 3.083868 27.595385 1.701568 -0.447114 I 7.957362 13.636308 18.460474 -0.434381 I 11.549908 15.820994 20.235405 -0.466108 I 10.977628 19.435285 31.930416 -0.470775 I 8.920985 23.229637 31.023922 -0.458171 I 10.506645 16.091919 28.702893 -0.463940 I 10.623432 14.214115 24.627568 -0.447150 N 1.163750 25.913528 21.453234 -0.172752 N 11.270142 25.133084 24.911850 -0.385149 N 11.200235 24.189304 27.089820 -0.370348 N 13.231657 24.182615 25.861445 -0.383035 N 6.669972 26.273090 26.572151 -0.174174 N 0.875896 22.080991 30.185289 -0.167113 N 12.857447 20.492230 10.392814 -0.156409 N 0.699072 18.804241 14.879891 -0.388241 N 1.207613 19.843067 16.961572 -0.395195 N 0.737453 21.181808 15.062382 -0.391469 N 1.579081 14.968916 18.048723 -0.156170 N 1.705188 24.553326 18.638838 -0.161578 N 12.543550 15.895972 44.379234 -0.172760 N 2.437158 16.676416 1.985850 -0.385168 N 2.507065 17.620196 4.163820 -0.370311 N 0.475643 17.626885 2.935445 -0.383026 N 7.037328 15.536410 3.646151 -0.174166 N 12.831404 19.728509 7.259289 -0.167080 N 0.849853 21.317270 33.318814 -0.156359 N 13.008228 23.005259 37.805891 -0.388216 N 12.499687 21.966433 39.887572 -0.395225 N 12.969847 20.627692 37.988382 -0.391444 N 12.128219 26.840584 40.974723 -0.156180 N 12.002112 17.256174 41.564838 -0.161598 N 8.017400 1.959472 1.472766 -0.172752 N 4.416492 2.739916 43.866150 -0.385159 N 4.346585 3.683696 41.688180 -0.370317 N 6.378007 3.690385 42.916555 -0.383024 N 13.523622 1.599910 42.205849 -0.174165 N 7.729546 5.792009 38.592711 -0.167079 N 6.003797 7.380770 12.533186 -0.156361 N 7.552722 9.068759 8.046109 -0.388216 N 8.061263 8.029933 5.964428 -0.395226 N 7.591103 6.691192 7.863618 -0.391445 N 8.432731 12.904084 4.877277 -0.156181 N 8.558838 3.319674 4.287162 -0.161598 N 5.689900 11.977028 24.398766 -0.172761 N 9.290808 11.196584 20.940150 -0.385155 N 9.360715 10.252804 18.762180 -0.370341 N 7.329293 10.246115 19.990555 -0.383033 N 0.183678 12.336590 19.279849 -0.174172 N 5.977754 8.144491 15.666711 -0.167112 N 7.703503 6.555730 35.459186 -0.156404 N 6.154578 4.867741 30.972109 -0.388240 N 5.646037 5.906567 28.890428 -0.395192 N 6.116197 7.245308 30.789618 -0.391469 N 5.274569 1.032416 27.803277 -0.156167 N 5.148462 10.616826 27.213162 -0.161578 N 12.543550 1.959472 24.398766 -0.172762 N 2.437158 2.739916 20.940150 -0.385155 N 2.507065 3.683696 18.762180 -0.370342 N 0.475643 3.690385 19.990555 -0.383033 N 7.037328 1.599910 19.279849 -0.174172 N 12.831404 5.792009 15.666711 -0.167112 N 0.849853 7.380770 35.459186 -0.156404 N 13.008228 9.068759 30.972109 -0.388240 N 12.499687 8.029933 28.890428 -0.395192 N 12.969847 6.691192 30.789618 -0.391469 N 12.128219 12.904084 27.803277 -0.156167 N 12.002112 3.319674 27.213162 -0.161578 N 1.163750 11.977028 1.472766 -0.172751 N 11.270142 11.196584 43.866150 -0.385159 N 11.200235 10.252804 41.688180 -0.370317 N 13.231657 10.246115 42.916555 -0.383024 N 6.669972 12.336590 42.205849 -0.174165 N 0.875896 8.144491 38.592711 -0.167079 N 12.857447 6.555730 12.533186 -0.156360 N 0.699072 4.867741 8.046109 -0.388216 N 1.207613 5.906567 5.964428 -0.395226 N 0.737453 7.245308 7.863618 -0.391445 N 1.579081 1.032416 4.877277 -0.156181 N 1.705188 10.616826 4.287162 -0.161598 N 5.689900 25.913528 44.379234 -0.172760 N 9.290808 25.133084 1.985850 -0.385168 N 9.360715 24.189304 4.163820 -0.370311 N 7.329293 24.182615 2.935445 -0.383026 N 0.183678 26.273090 3.646151 -0.174166 N 5.977754 22.080991 7.259289 -0.167080 N 7.703503 20.492230 33.318814 -0.156359 N 6.154578 18.804241 37.805891 -0.388216 N 5.646037 19.843067 39.887572 -0.395224 N 6.116197 21.181808 37.988382 -0.391444 N 5.274569 14.968916 40.974723 -0.156180 N 5.148462 24.553326 41.564838 -0.161598 N 8.017400 15.895972 21.453234 -0.172752 N 4.416492 16.676416 24.911850 -0.385150 N 4.346585 17.620196 27.089820 -0.370347 N 6.378007 17.626885 25.861445 -0.383034 N 13.523622 15.536410 26.572151 -0.174174 N 7.729546 19.728509 30.185289 -0.167112 N 6.003797 21.317270 10.392814 -0.156409 N 7.552722 23.005259 14.879891 -0.388241 N 8.061263 21.966433 16.961572 -0.395195 N 7.591103 20.627692 15.062382 -0.391469 N 8.432731 26.840584 18.048723 -0.156169 N 8.558838 17.256174 18.638838 -0.161579 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 2.218801 26.266122 19.708565 0.449602 132.370514 0.33221964E+04 0.12275122E+06 21.268528 18.854713 0.323154 1.851690 0.998642 60.274412 180.743922 0.413104 0.401278 -1.136299 0.016160 0.015593 0.010917 0.024970 0.003804 0.017141 0.017820 -0.020233 0.035456 -0.024990 -0.006598 0.031589 24.200764 22.324229 2.075619 -2.820581 26.154880 4.564023 24.123183 -0.000003 2 Zn 1.955620 21.058609 31.595696 0.462903 138.924046 0.32566756E+04 0.11964010E+06 21.876501 18.615066 0.312861 1.854903 0.998395 59.529811 177.549807 0.417848 0.399012 -1.138789 0.001670 -0.008801 -0.011061 0.014234 0.027652 -0.029217 -0.004787 0.011924 0.006374 -0.036830 -0.007329 0.044160 26.391492 24.976359 -3.235927 -0.680101 20.415343 -1.773018 33.782773 0.000000 3 Zn 4.807698 27.096458 26.903202 0.458163 139.996491 0.32574424E+04 0.11979835E+06 22.087271 18.688573 0.308522 1.850891 0.998350 59.937665 179.464729 0.414214 0.402075 -1.135446 -0.005777 -0.000640 -0.011749 0.013108 0.006631 0.008622 -0.013126 -0.010332 0.064275 -0.023476 -0.004016 0.027493 26.425643 31.330023 -0.499213 0.429551 27.429898 3.071495 20.517010 -0.000000 4 Zn 11.488499 15.543378 42.634565 0.449583 132.375277 0.33223383E+04 0.12275775E+06 21.269076 18.855148 0.323131 1.851676 0.998642 60.275508 180.748052 0.413099 0.401280 -1.136298 -0.016157 -0.015580 0.010914 0.024958 0.003786 -0.017139 -0.017801 -0.020221 0.035482 -0.024988 -0.006580 0.031568 24.201420 22.324866 2.075661 2.820748 26.155671 -4.564052 24.123724 -0.000000 5 Zn 11.751680 20.750891 8.669696 0.462925 138.920708 0.32565769E+04 0.11963548E+06 21.876161 18.614795 0.312851 1.854907 0.998395 59.528844 177.545741 0.417851 0.399012 -1.138789 -0.001673 0.008823 -0.011017 0.014214 0.027628 0.029126 0.004824 0.011844 0.006333 -0.036739 -0.007340 0.044079 26.391050 24.975764 -3.235943 0.679923 20.415085 1.773030 33.782301 0.000002 6 Zn 8.899602 14.713042 3.977202 0.458147 140.000498 0.32575576E+04 0.11980370E+06 22.087711 18.688923 0.308497 1.850877 0.998351 59.938626 179.468675 0.414210 0.402076 -1.135445 0.005768 0.000621 -0.011776 0.013127 0.006601 -0.008648 0.013130 -0.010335 0.064345 -0.023475 -0.004048 0.027523 26.426164 31.330638 -0.499185 -0.429449 27.430515 -3.071375 20.517339 -0.000002 7 Zn 9.072451 1.606878 3.217435 0.449580 132.374929 0.33223311E+04 0.12275742E+06 21.269032 18.855125 0.323134 1.851676 0.998642 60.275465 180.747922 0.413099 0.401280 -1.136298 0.016161 -0.015580 -0.010914 0.024960 -0.003793 -0.017134 0.017805 -0.020217 0.035488 -0.024981 -0.006590 0.031571 24.201355 22.324786 -2.075656 2.820708 26.155642 4.564037 24.123638 -0.000001 8 Zn 8.809270 6.814391 37.182304 0.462922 138.921412 0.32565981E+04 0.11963647E+06 21.876233 18.614855 0.312849 1.854905 0.998395 59.529036 177.546526 0.417850 0.399012 -1.138789 0.001672 0.008822 0.011020 0.014215 -0.027629 0.029131 -0.004823 0.011845 0.006331 -0.036744 -0.007340 0.044084 26.391133 24.975862 3.235937 0.679942 20.415155 -1.773032 33.782383 -0.000000 9 Zn 11.661348 0.776542 41.874798 0.458148 140.000670 0.32575614E+04 0.11980388E+06 22.087723 18.688929 0.308496 1.850877 0.998351 59.938684 179.468924 0.414210 0.402075 -1.135445 -0.005768 0.000622 0.011772 0.013123 -0.006601 -0.008646 -0.013131 -0.010334 0.064346 -0.023474 -0.004049 0.027523 26.426184 31.330625 0.499178 -0.429474 27.430541 3.071406 20.517387 -0.000002 10 Zn 4.634849 12.329622 26.143435 0.449603 132.371327 0.33222181E+04 0.12275224E+06 21.268640 18.854793 0.323149 1.851688 0.998642 60.274569 180.744669 0.413103 0.401279 -1.136298 -0.016156 0.015598 -0.010922 0.024972 -0.003801 0.017151 -0.017823 -0.020253 0.035452 -0.025007 -0.006590 0.031596 24.200912 22.324378 -2.075636 -2.820633 26.154996 -4.564048 24.123362 -0.000001 11 Zn 4.898030 7.122109 14.256304 0.462900 138.924792 0.32566970E+04 0.11964110E+06 21.876579 18.615128 0.312860 1.854901 0.998395 59.529996 177.550550 0.417847 0.399012 -1.138789 -0.001669 -0.008799 0.011062 0.014233 -0.027653 -0.029220 0.004786 0.011926 0.006372 -0.036833 -0.007330 0.044163 26.391592 24.976452 3.235933 -0.680118 20.415422 1.773029 33.782903 0.000001 12 Zn 2.045952 13.159958 18.948798 0.458175 139.994369 0.32573802E+04 0.11979544E+06 22.087030 18.688377 0.308534 1.850899 0.998350 59.937132 179.462426 0.414217 0.402074 -1.135447 0.005783 -0.000636 0.011752 0.013113 -0.006626 0.008620 0.013130 -0.010315 0.064267 -0.023469 -0.004023 0.027492 26.425356 31.329731 0.499245 0.429512 27.429589 -3.071476 20.516748 -0.000000 13 Zn 11.488499 1.606878 26.143435 0.449603 132.371341 0.33222183E+04 0.12275225E+06 21.268642 18.854794 0.323149 1.851688 0.998642 60.274570 180.744680 0.413103 0.401279 -1.136298 -0.016156 -0.015598 -0.010923 0.024972 0.003801 0.017151 0.017824 -0.020254 0.035451 -0.025007 -0.006590 0.031597 24.200916 22.324380 2.075637 -2.820632 26.155002 4.564049 24.123365 -0.000001 14 Zn 11.751680 6.814391 14.256304 0.462901 138.924702 0.32566941E+04 0.11964096E+06 21.876571 18.615120 0.312859 1.854901 0.998395 59.529969 177.550450 0.417847 0.399012 -1.138789 -0.001669 0.008799 0.011062 0.014233 0.027653 -0.029221 -0.004786 0.011925 0.006371 -0.036833 -0.007329 0.044163 26.391584 24.976442 -3.235933 -0.680113 20.415415 -1.773032 33.782893 0.000001 15 Zn 8.899602 0.776542 18.948798 0.458176 139.994270 0.32573773E+04 0.11979530E+06 22.087013 18.688362 0.308536 1.850900 0.998350 59.937116 179.462316 0.414218 0.402074 -1.135448 0.005784 0.000636 0.011752 0.013113 0.006627 0.008620 -0.013129 -0.010315 0.064265 -0.023469 -0.004022 0.027491 26.425335 31.329709 -0.499249 0.429513 27.429567 3.071475 20.516730 0.000000 16 Zn 2.218801 12.329622 3.217435 0.449580 132.374924 0.33223311E+04 0.12275742E+06 21.269031 18.855124 0.323134 1.851676 0.998642 60.275466 180.747923 0.413099 0.401280 -1.136298 0.016161 0.015580 -0.010914 0.024960 0.003793 -0.017134 -0.017805 -0.020217 0.035488 -0.024981 -0.006590 0.031571 24.201354 22.324786 2.075654 2.820709 26.155639 -4.564036 24.123636 -0.000001 17 Zn 1.955620 7.122109 37.182304 0.462922 138.921424 0.32565985E+04 0.11963649E+06 21.876234 18.614856 0.312849 1.854905 0.998395 59.529040 177.546541 0.417850 0.399012 -1.138789 0.001672 -0.008822 0.011020 0.014215 0.027629 0.029131 0.004823 0.011845 0.006331 -0.036744 -0.007340 0.044084 26.391134 24.975863 -3.235937 0.679943 20.415156 1.773031 33.782383 -0.000000 18 Zn 4.807698 13.159958 41.874798 0.458148 140.000676 0.32575615E+04 0.11980389E+06 22.087724 18.688929 0.308496 1.850877 0.998351 59.938685 179.468926 0.414210 0.402075 -1.135445 -0.005768 -0.000622 0.011772 0.013123 0.006601 -0.008646 0.013131 -0.010334 0.064346 -0.023474 -0.004049 0.027523 26.426185 31.330626 -0.499178 -0.429473 27.430542 -3.071406 20.517387 -0.000002 19 Zn 4.634849 26.266122 42.634565 0.449583 132.375281 0.33223384E+04 0.12275775E+06 21.269076 18.855149 0.323132 1.851676 0.998642 60.275509 180.748055 0.413099 0.401280 -1.136298 -0.016157 0.015580 0.010914 0.024958 -0.003786 -0.017139 0.017801 -0.020221 0.035482 -0.024988 -0.006580 0.031568 24.201421 22.324867 -2.075661 2.820749 26.155670 4.564052 24.123725 -0.000000 20 Zn 4.898030 21.058609 8.669696 0.462925 138.920704 0.32565767E+04 0.11963547E+06 21.876160 18.614794 0.312851 1.854907 0.998395 59.528844 177.545733 0.417851 0.399012 -1.138789 -0.001673 -0.008823 -0.011017 0.014214 -0.027628 0.029126 -0.004824 0.011844 0.006333 -0.036739 -0.007340 0.044079 26.391048 24.975762 3.235942 0.679925 20.415084 -1.773030 33.782300 0.000002 21 Zn 2.045952 27.096458 3.977202 0.458147 140.000515 0.32575579E+04 0.11980371E+06 22.087712 18.688923 0.308498 1.850877 0.998351 59.938630 179.468688 0.414210 0.402076 -1.135445 0.005768 -0.000621 -0.011776 0.013127 -0.006602 -0.008648 -0.013130 -0.010335 0.064345 -0.023476 -0.004048 0.027523 26.426166 31.330643 0.499186 -0.429449 27.430515 3.071375 20.517340 -0.000002 22 Zn 9.072451 15.543378 19.708565 0.449602 132.370535 0.33221970E+04 0.12275124E+06 21.268530 18.854714 0.323154 1.851690 0.998642 60.274418 180.743937 0.413104 0.401278 -1.136299 0.016160 -0.015593 0.010917 0.024969 -0.003803 0.017141 -0.017819 -0.020234 0.035457 -0.024990 -0.006598 0.031588 24.200765 22.324231 -2.075619 -2.820580 26.154882 -4.564024 24.123184 -0.000003 23 Zn 8.809270 20.750891 31.595696 0.462903 138.924114 0.32566776E+04 0.11964020E+06 21.876507 18.615072 0.312861 1.854902 0.998395 59.529829 177.549878 0.417848 0.399012 -1.138789 0.001670 0.008801 -0.011061 0.014233 -0.027652 -0.029217 0.004787 0.011925 0.006375 -0.036830 -0.007330 0.044160 26.391500 24.976368 3.235928 -0.680104 20.415348 1.773015 33.782783 0.000000 24 Zn 11.661348 14.713042 26.903202 0.458162 139.996845 0.32574527E+04 0.11979881E+06 22.087285 18.688584 0.308528 1.850892 0.998350 59.937786 179.465047 0.414215 0.402074 -1.135447 -0.005776 0.000639 -0.011749 0.013108 -0.006630 0.008622 0.013127 -0.010332 0.064279 -0.023477 -0.004017 0.027495 26.425658 31.330038 0.499212 0.429550 27.429915 -3.071497 20.517023 -0.000000 25 H 13.183681 26.777591 20.862660 0.087450 1.511535 0.11893180E+02 0.13030079E+03 2.239225 2.060079 -1.581191 2.106880 0.991062 4.352492 13.326185 0.417788 1.338138 -0.693663 -0.022906 0.023445 -0.028478 0.043421 -0.006190 0.000127 -0.001533 0.008133 0.001037 -0.007785 0.000449 0.007336 2.309121 2.039626 -0.289168 0.335716 2.195383 -0.594800 2.692354 0.000000 26 H 11.899307 26.228493 22.715081 0.126381 1.235711 0.93765937E+01 0.97079682E+02 1.980286 1.847597 -1.571061 2.132557 0.991694 4.040719 12.139987 0.433333 1.365214 -0.688218 -0.034033 0.016173 0.003311 0.037826 -0.009392 0.001343 0.000494 0.003392 -0.019062 -0.007613 -0.005134 0.012747 2.046905 2.661603 -0.297669 -0.144034 1.701835 -0.062650 1.777276 0.000000 27 H 1.414593 24.341491 24.269464 0.136137 1.280721 0.95883136E+01 0.97861821E+02 1.912241 1.787089 -1.137830 2.347987 0.997001 3.461978 9.677586 0.480456 1.249055 -0.717823 0.023677 -0.018550 0.028176 0.041214 -0.014789 0.008862 -0.007219 0.010725 -0.020152 -0.012726 -0.010682 0.023407 1.959736 1.824946 -0.194045 0.182059 1.778541 -0.445426 2.275721 0.000002 28 H 2.623577 24.979783 22.407872 0.086797 1.808458 0.14187798E+02 0.16083866E+03 2.465268 2.211469 -1.454998 2.170997 0.991940 4.164059 12.553392 0.417977 1.292642 -0.706695 0.045045 -0.012523 0.008715 0.047559 -0.011210 0.006125 -0.014758 -0.000210 0.001817 -0.015889 -0.005909 0.021798 2.616990 3.744556 -0.340539 -0.322597 1.958362 0.083967 2.148051 0.000001 29 H 9.011179 26.064042 24.333656 0.124763 1.361366 0.10443839E+02 0.11041419E+03 2.080547 1.928652 -1.468186 2.184681 0.992372 3.920346 11.669685 0.433773 1.335608 -0.696192 0.013990 0.007806 -0.034320 0.037875 -0.000700 0.000145 -0.003832 -0.002311 0.030680 -0.006532 -0.004669 0.011201 2.149147 2.213326 -0.038155 -0.462737 1.664047 -0.140003 2.570068 0.000001 30 H 6.859133 26.869572 24.682132 0.093067 1.390914 0.10317271E+02 0.10909725E+03 2.134434 1.930628 -1.428346 2.192457 0.991897 4.071603 12.250157 0.427556 1.354764 -0.691472 -0.013286 0.021133 -0.040409 0.047498 -0.004299 -0.006333 -0.006762 0.002397 0.047441 -0.015122 -0.003476 0.018597 2.257230 2.354869 -0.455836 0.572446 1.984339 -0.458783 2.432480 -0.000000 31 H 6.853650 25.464773 28.382388 0.094559 1.443862 0.10860582E+02 0.11610034E+03 2.174813 1.971428 -1.427137 2.191931 0.992269 4.068509 12.230136 0.426959 1.341961 -0.694458 -0.014695 -0.010898 0.042809 0.046555 -0.006276 0.001921 -0.006197 0.000392 0.034423 -0.012468 -0.001746 0.014214 2.287630 2.364759 0.012996 -0.736116 1.813601 -0.196224 2.684530 0.000000 32 H 8.996101 24.645307 28.125617 0.125371 1.201693 0.89207977E+01 0.91226743E+02 1.942783 1.800414 -1.573823 2.129119 0.992096 4.017738 12.000731 0.439557 1.362613 -0.688474 0.013624 -0.014869 0.030650 0.036690 -0.000371 0.001883 -0.002453 0.000331 0.040481 -0.007247 -0.006716 0.013963 2.015673 2.030399 -0.336498 0.265400 1.875320 -0.470604 2.141301 0.000001 33 H 11.581298 22.814051 29.230650 0.124057 1.300071 0.97843616E+01 0.10240804E+03 2.047317 1.885640 -1.617769 2.106743 0.991315 4.123844 12.466257 0.429426 1.362751 -0.688376 -0.034962 0.001213 0.003008 0.035112 0.004311 -0.002508 0.000182 0.010951 -0.005941 -0.006233 -0.002240 0.008473 2.137599 2.919807 -0.072080 -0.002119 1.672524 -0.192517 1.820467 0.000001 34 H 12.776574 21.796686 30.922589 0.085850 1.373919 0.10015538E+02 0.10541234E+03 2.129556 1.908620 -1.476520 2.160665 0.991182 4.204380 12.733628 0.426671 1.363942 -0.688416 -0.025803 -0.016626 0.032279 0.044544 -0.002355 -0.001516 -0.007669 0.016738 0.010160 -0.013910 0.006540 0.007371 2.305911 2.088943 0.289146 -0.477211 1.899292 -0.649961 2.929498 0.000000 35 H 2.478280 22.574343 29.152702 0.092250 1.580652 0.11835652E+02 0.12866145E+03 2.277538 2.035048 -1.405854 2.202211 0.992333 4.030051 12.028712 0.429400 1.312164 -0.701686 0.048782 0.002314 -0.005986 0.049202 -0.002846 -0.008865 -0.003634 0.016756 0.002641 -0.011938 -0.002017 0.013955 2.443750 3.591931 -0.163510 0.131145 1.835276 -0.141443 1.904042 0.000001 36 H 1.388549 23.580558 27.364474 0.129241 1.374632 0.10401971E+02 0.10912773E+03 2.042169 1.885666 -1.454116 2.191420 0.993167 3.789296 10.993049 0.455451 1.281873 -0.708103 0.023863 0.015286 -0.026575 0.038851 -0.003477 -0.014563 -0.002891 0.012682 -0.004805 -0.014580 -0.003444 0.018025 2.131743 2.085308 0.199090 -0.314581 1.856707 -0.511091 2.453215 0.000001 37 H 12.599750 18.535545 10.463426 0.100831 1.609391 0.12249243E+02 0.13265005E+03 2.239644 2.029487 -1.017452 2.392388 0.997191 3.621943 10.361521 0.448552 1.260941 -0.717553 -0.011156 -0.045368 -0.023637 0.052359 0.000341 0.004168 0.000594 -0.046019 0.007816 -0.024944 0.003214 0.021730 2.358021 1.913170 0.394595 0.395359 2.551474 0.687644 2.609418 0.000005 38 H 13.449603 18.220580 12.609300 0.132372 1.196308 0.87830543E+01 0.86658883E+02 1.740560 1.642805 -1.125778 2.348210 0.997476 3.270086 8.644340 0.538742 1.152279 -0.741229 0.000362 -0.037810 0.009664 0.039027 0.005293 0.001025 0.003756 -0.034290 -0.029215 -0.013143 -0.010123 0.023266 1.763544 1.389737 -0.034668 0.113158 2.079568 -0.349159 1.821328 0.000005 39 H 0.429038 22.192483 12.820219 0.131178 1.247986 0.93110885E+01 0.94019480E+02 1.855047 1.742159 -1.084055 2.368094 0.997863 3.400835 9.352022 0.496229 1.222380 -0.724151 0.013134 0.036416 0.012318 0.040625 0.004088 0.005038 0.000546 -0.033376 -0.039415 -0.016991 -0.006796 0.023787 1.894825 1.577099 0.244881 0.249681 2.025300 0.359620 2.082077 0.000005 40 H 13.334461 22.387594 10.633079 0.094600 1.695263 0.13182495E+02 0.14736379E+03 2.404425 2.164115 -1.441934 2.185930 0.992026 4.100922 12.453209 0.411262 1.332276 -0.698322 0.008450 0.046769 -0.016899 0.050441 0.012565 0.002415 0.006650 -0.030503 0.005401 -0.020661 -0.000752 0.021413 2.526351 1.874658 -0.041098 0.107638 3.078141 -0.802756 2.626255 0.000004 41 H 1.085618 16.311280 15.131160 0.135633 1.172322 0.85171239E+01 0.83320064E+02 1.711446 1.613612 -1.107390 2.359910 0.997643 3.222024 8.457236 0.546151 1.146401 -0.742815 -0.005344 -0.005522 -0.039238 0.039984 0.002017 0.001918 0.014047 -0.011122 0.043974 -0.013271 -0.009645 0.022916 1.737071 1.353094 -0.049344 0.125191 1.597715 -0.153991 2.260404 0.000005 42 H 1.474905 14.282125 16.194926 0.097373 1.609252 0.12249797E+02 0.13326147E+03 2.257901 2.039640 -1.242115 2.279888 0.995350 3.801721 11.063550 0.442101 1.273530 -0.712529 -0.002172 -0.035169 -0.033168 0.048391 0.005475 0.005611 0.003489 -0.014092 0.061349 -0.019600 -0.002399 0.021999 2.367534 1.725136 -0.132264 -0.062313 3.255394 0.556034 2.122072 0.000003 43 H 1.606496 16.035337 19.711775 0.091248 1.591446 0.12136535E+02 0.13224453E+03 2.250810 2.034187 -1.422497 2.192410 0.992415 4.010567 11.832552 0.439648 1.278552 -0.709021 -0.002081 0.006487 0.046622 0.047117 0.002403 -0.004334 0.013842 -0.027720 0.022223 -0.019244 -0.003481 0.022725 2.364379 1.794184 -0.054304 0.236789 1.967917 -0.392652 3.331035 0.000001 44 H 1.299452 18.117450 18.739712 0.129602 1.255605 0.94913061E+01 0.96352006E+02 1.865629 1.761455 -1.100629 2.358079 0.997779 3.434397 9.486370 0.492179 1.225882 -0.723241 -0.001836 0.027283 0.028811 0.039721 -0.002052 0.004664 0.012497 -0.007592 0.054620 -0.015893 -0.008044 0.023938 1.885046 1.460215 -0.044633 0.003002 2.372090 0.259951 1.822832 0.000003 45 H 1.716154 21.325632 18.918535 0.132655 1.151699 0.84049845E+01 0.81927446E+02 1.683823 1.595959 -1.099251 2.358791 0.997765 3.250093 8.507554 0.552937 1.136418 -0.744656 0.003979 -0.032625 0.023258 0.040264 -0.002642 0.006573 -0.015057 -0.008811 0.036967 -0.012983 -0.010353 0.023336 1.697071 1.331010 -0.034218 0.062152 2.191873 -0.178797 1.568332 0.000004 46 H 2.146563 23.276742 20.092346 0.097082 1.490028 0.11223649E+02 0.11898991E+03 2.112521 1.927235 -1.153123 2.328912 0.995164 3.662531 10.388187 0.465547 1.240986 -0.719969 0.013801 -0.009890 0.045791 0.048837 -0.003373 0.008044 -0.010175 -0.034687 0.033953 -0.024829 0.001732 0.023097 2.199650 1.693027 0.025641 0.355840 1.800944 0.283909 3.104977 0.000003 47 H 1.193906 25.481497 16.974410 0.093902 1.688453 0.13172685E+02 0.14634883E+03 2.349116 2.128435 -1.302917 2.246380 0.994348 3.971051 11.789133 0.427478 1.289667 -0.708243 -0.006651 0.036696 -0.028260 0.046791 0.000166 0.010319 -0.006746 -0.004607 0.059125 -0.015804 -0.008263 0.024067 2.425630 1.756642 -0.139407 0.080925 3.477673 -0.362382 2.042574 0.000004 48 H 0.821067 23.588920 15.672214 0.138377 1.117506 0.80354819E+01 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35.887097 0.44612867E+03 0.10588870E+05 9.643046 7.140088 -0.011304 1.973273 0.999434 29.662806 86.546201 0.602197 0.428527 -1.053366 -0.003346 -0.003754 -0.008676 0.010028 0.002044 0.014635 0.007300 -0.005802 -0.112667 -0.041981 0.016981 0.025000 11.990705 6.656947 -0.303512 -4.180917 9.503861 -1.999755 19.811307 -0.000007 455 C 7.229230 21.534680 33.983210 0.105268 28.343520 0.33244885E+03 0.73799319E+04 8.323318 6.190558 0.009251 2.023011 0.999347 26.448185 76.257308 0.638282 0.432281 -1.044144 0.002958 -0.040099 -0.009864 0.041400 -0.002164 0.031837 0.010912 0.012188 -0.085553 -0.046337 0.009976 0.036362 10.073983 5.966258 -0.711411 -3.339448 9.060870 -0.902908 15.194821 -0.000002 456 C 6.287539 20.043474 37.297392 0.377715 33.772153 0.31601192E+03 0.68670917E+04 9.519371 6.132461 -0.182799 1.980742 0.999160 23.674569 65.656879 0.631596 0.446270 -1.044853 -0.010669 -0.001874 0.029527 0.031451 -0.005307 0.037725 -0.000333 0.132103 -0.116536 -0.049808 -0.046408 0.096215 13.572053 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0.387954 -1.104803 0.069849 0.039281 0.106531 0.133307 -0.024339 -0.103046 -0.061130 -0.070329 -0.257092 -0.169055 0.068478 0.100577 13.462855 19.509372 -6.091782 -4.228035 10.030585 4.328122 10.848607 -0.000010 616 N 13.231657 10.246115 42.916555 -0.383024 43.740501 0.53644132E+03 0.13023461E+05 10.319621 7.412512 0.391343 2.127761 0.999351 29.148373 79.659357 0.656844 0.384096 -1.108319 -0.130378 0.045402 -0.019468 0.139423 0.071629 -0.023447 -0.006717 -0.217679 0.229130 -0.170198 0.070226 0.099972 13.175961 9.211156 -0.672538 0.739597 9.337398 7.112641 20.979328 -0.000010 617 N 6.669972 12.336590 42.205849 -0.174165 36.219828 0.50342898E+03 0.12118350E+05 9.353802 7.384016 -0.199547 1.977266 0.997614 27.421354 76.437256 0.626502 0.406142 -1.084946 0.104374 -0.041359 0.010108 0.112724 0.014649 -0.005890 0.014165 -0.057714 0.107240 -0.051198 0.009014 0.042185 10.990832 14.243660 -3.894405 1.569769 8.120217 1.482042 10.608617 -0.000005 618 N 0.875896 8.144491 38.592711 -0.167079 36.627609 0.47805028E+03 0.11345776E+05 9.366767 7.145384 -0.089068 2.017468 0.998180 26.913834 74.198150 0.644372 0.400506 -1.090069 -0.055971 0.045360 0.085354 0.111694 0.019452 0.035305 -0.012260 0.013248 -0.072770 -0.051440 0.009115 0.042325 11.383603 13.264729 -0.784488 -0.488576 7.575637 4.542617 13.310443 -0.000004 619 N 12.857447 6.555730 12.533186 -0.156360 35.627073 0.49296495E+03 0.11850393E+05 9.392992 7.414003 -0.330156 1.944297 0.996077 27.321381 77.081704 0.609353 0.418139 -1.072890 0.040413 -0.012534 -0.101375 0.109851 0.005331 0.022746 -0.008628 -0.038819 -0.130874 -0.054020 0.011659 0.042361 11.201222 7.108042 0.997672 -3.802024 10.736488 0.002261 15.759135 0.000001 620 N 0.699072 4.867741 8.046109 -0.388216 41.048535 0.50612294E+03 0.12049599E+05 9.753112 7.078302 0.584454 2.188780 0.999714 28.608043 76.168427 0.693037 0.371222 -1.123408 0.020205 0.122344 -0.081124 0.148180 -0.031074 0.018114 0.118849 0.183021 0.021343 -0.178189 0.084909 0.093280 12.478583 6.169552 -1.789104 -3.331909 12.827014 6.967209 18.439184 -0.000000 621 N 1.207613 5.906567 5.964428 -0.395226 40.992913 0.51068513E+03 0.12201099E+05 9.749577 7.136241 0.558560 2.179945 0.999686 28.742176 76.981008 0.685557 0.373953 -1.119919 -0.037824 0.008870 0.140701 0.145967 0.008429 0.063951 -0.016399 0.000502 -0.467762 -0.173536 0.077981 0.095555 11.993156 5.416600 0.315988 -0.761713 22.271182 -0.442979 8.291686 -0.000001 622 N 0.737453 7.245308 7.863618 -0.391445 40.995486 0.50517056E+03 0.12024038E+05 9.731669 7.072987 0.558113 2.180613 0.999678 28.600872 76.197639 0.692939 0.371363 -1.123041 0.017754 -0.131523 -0.057137 0.144493 0.025735 0.018264 -0.093746 0.210920 0.113781 -0.170989 0.077950 0.093039 12.405214 6.228970 1.366598 -3.720845 10.612689 -5.329266 20.373984 -0.000001 623 N 1.579081 1.032416 4.877277 -0.156181 34.743153 0.49572843E+03 0.11902888E+05 9.149800 7.385839 -0.246840 1.969550 0.997162 27.168507 75.965735 0.618174 0.412655 -1.079205 -0.017495 0.096563 0.049916 0.110100 0.012876 0.007251 -0.035203 0.042973 0.073848 -0.053780 0.012589 0.041191 10.460144 5.476219 -1.046758 -0.644954 14.522106 1.766408 11.382107 -0.000002 624 N 1.705188 10.616826 4.287162 -0.161598 35.086398 0.50190533E+03 0.12077861E+05 9.173631 7.409207 -0.253961 1.960411 0.997908 27.334859 76.294241 0.620562 0.410160 -1.081801 -0.016552 -0.092567 0.063111 0.113250 -0.008990 0.003396 0.044262 0.032993 0.041012 -0.054178 0.010894 0.043285 10.451653 5.467911 0.619800 -1.828605 13.355191 -2.672071 12.531856 -0.000002 625 N 5.689900 25.913528 44.379234 -0.172760 34.499512 0.49947591E+03 0.11987681E+05 8.999834 7.328452 -0.170982 1.989494 0.997512 27.211686 75.496861 0.632913 0.403219 -1.087980 0.054009 -0.017066 0.094757 0.110395 0.018172 -0.038479 0.014998 0.007597 -0.054731 -0.053001 0.012608 0.040393 10.119004 11.639022 1.890591 2.096357 6.723964 -1.405984 11.994026 -0.000003 626 N 9.290808 25.133084 1.985850 -0.385168 43.967468 0.55268723E+03 0.13536153E+05 10.399098 7.559416 0.337131 2.106869 0.999253 29.486719 81.287573 0.645003 0.387729 -1.104257 -0.063841 -0.054622 0.108901 0.137545 -0.051090 0.084243 0.084944 -0.025374 -0.220180 -0.167327 0.072497 0.094830 13.291937 20.362799 0.969788 7.002777 6.732865 -1.130116 12.780147 -0.000001 627 N 9.360715 24.189304 4.163820 -0.370311 44.000044 0.54029699E+03 0.13149490E+05 10.408219 7.476375 0.368382 2.125814 0.999125 29.014871 79.568539 0.648707 0.387955 -1.104803 -0.069851 0.039284 -0.106530 0.133308 0.024338 -0.103047 0.061130 -0.070332 -0.257094 -0.169057 0.068477 0.100579 13.462807 19.509290 6.091758 -4.228025 10.030553 -4.328112 10.848579 -0.000007 628 N 7.329293 24.182615 2.935445 -0.383026 43.740661 0.53644332E+03 0.13023525E+05 10.319656 7.412532 0.391343 2.127760 0.999351 29.148403 79.659553 0.656842 0.384097 -1.108318 0.130380 0.045404 0.019470 0.139426 -0.071629 -0.023448 0.006717 -0.217683 0.229132 -0.170200 0.070226 0.099973 13.176014 9.211189 0.672555 0.739572 9.337440 -7.112681 20.979413 -0.000004 629 N 0.183678 26.273090 3.646151 -0.174166 36.219844 0.50342918E+03 0.12118354E+05 9.353795 7.384010 -0.199534 1.977269 0.997614 27.421370 76.437246 0.626503 0.406142 -1.084946 -0.104375 -0.041359 -0.010108 0.112725 -0.014648 -0.005890 -0.014165 -0.057713 0.107237 -0.051197 0.009013 0.042184 10.990825 14.243652 3.894398 1.569771 8.120209 -1.482045 10.608613 -0.000004 630 N 5.977754 22.080991 7.259289 -0.167080 36.627639 0.47805057E+03 0.11345787E+05 9.366780 7.145391 -0.089075 2.017466 0.998180 26.913840 74.198223 0.644371 0.400506 -1.090068 0.055971 0.045361 -0.085354 0.111694 -0.019451 0.035305 0.012261 0.013247 -0.072769 -0.051441 0.009116 0.042325 11.383624 13.264745 0.784493 -0.488582 7.575651 -4.542632 13.310478 0.000002 631 N 7.703503 20.492230 33.318814 -0.156359 35.627033 0.49296414E+03 0.11850364E+05 9.392975 7.413989 -0.330140 1.944302 0.996077 27.321349 77.081497 0.609354 0.418138 -1.072891 -0.040412 -0.012533 0.101376 0.109851 -0.005331 0.022745 0.008627 -0.038818 -0.130875 -0.054020 0.011659 0.042361 11.201196 7.108024 -0.997671 -3.802007 10.736490 -0.002269 15.759075 -0.000005 632 N 6.154578 18.804241 37.805891 -0.388216 41.048792 0.50612613E+03 0.12049697E+05 9.753166 7.078334 0.584454 2.188780 0.999714 28.608081 76.168675 0.693033 0.371223 -1.123407 -0.020205 0.122345 0.081124 0.148181 0.031074 0.018114 -0.118849 0.183022 0.021342 -0.178190 0.084909 0.093281 12.478664 6.169583 1.789122 -3.331935 12.827116 -6.967272 18.439294 -0.000012 633 N 5.646037 19.843067 39.887572 -0.395224 40.992954 0.51068556E+03 0.12201112E+05 9.749582 7.136242 0.558560 2.179945 0.999686 28.742193 76.981063 0.685557 0.373953 -1.119919 0.037824 0.008870 -0.140703 0.145968 -0.008429 0.063952 0.016399 0.000502 -0.467767 -0.173537 0.077981 0.095556 11.993166 5.416602 -0.315986 -0.761712 22.271210 0.442984 8.291686 -0.000013 634 N 6.116197 21.181808 37.988382 -0.391444 40.995580 0.50517187E+03 0.12024079E+05 9.731689 7.073000 0.558115 2.180613 0.999678 28.600886 76.197743 0.692937 0.371364 -1.123041 -0.017754 -0.131524 0.057137 0.144494 -0.025735 0.018264 0.093747 0.210922 0.113781 -0.170990 0.077950 0.093040 12.405238 6.228980 -1.366602 -3.720851 10.612723 5.329281 20.374012 -0.000013 635 N 5.274569 14.968916 40.974723 -0.156180 34.743248 0.49572962E+03 0.11902925E+05 9.149822 7.385851 -0.246844 1.969548 0.997162 27.168546 75.965913 0.618173 0.412655 -1.079205 0.017494 0.096564 -0.049916 0.110101 -0.012876 0.007252 0.035203 0.042972 0.073847 -0.053780 0.012588 0.041192 10.460176 5.476228 1.046763 -0.644961 14.522132 -1.766424 11.382167 -0.000006 636 N 5.148462 24.553326 41.564838 -0.161598 35.086391 0.50190531E+03 0.12077858E+05 9.173622 7.409202 -0.253953 1.960414 0.997908 27.334866 76.294222 0.620563 0.410159 -1.081801 0.016552 -0.092569 -0.063110 0.113251 0.008990 0.003396 -0.044261 0.032992 0.041015 -0.054177 0.010893 0.043284 10.451650 5.467911 -0.619811 -1.828599 13.355186 2.672123 12.531851 -0.000007 637 N 8.017400 15.895972 21.453234 -0.172752 34.498851 0.49946466E+03 0.11987330E+05 8.999695 7.328351 -0.170929 1.989515 0.997512 27.211321 75.495317 0.632921 0.403217 -1.087983 -0.054005 0.017055 0.094760 0.110394 0.018170 0.038484 -0.014996 0.007591 -0.054743 -0.053005 0.012610 0.040395 10.118833 11.638800 1.890562 -2.096283 6.723860 1.405970 11.993837 0.000001 638 N 4.416492 16.676416 24.911850 -0.385150 43.965674 0.55266204E+03 0.13535374E+05 10.398826 7.559246 0.337162 2.106890 0.999253 29.485990 81.284936 0.645011 0.387729 -1.104258 0.063845 0.054607 0.108898 0.137539 -0.051094 -0.084240 -0.084949 -0.025396 -0.220182 -0.167331 0.072487 0.094844 13.291561 20.362163 0.969733 -7.002584 6.732694 1.130080 12.779827 0.000005 639 N 4.346585 17.620196 27.089820 -0.370347 44.001672 0.54032072E+03 0.13150213E+05 10.408443 7.476519 0.368399 2.125804 0.999125 29.015595 79.570993 0.648704 0.387952 -1.104804 0.069857 -0.039304 -0.106547 0.133331 0.024344 0.103050 -0.061135 -0.070325 -0.257126 -0.169067 0.068487 0.100581 13.463114 19.509762 6.091901 4.228098 10.030781 4.328207 10.848800 0.000006 640 N 6.378007 17.626885 25.861445 -0.383034 43.740564 0.53644275E+03 0.13023506E+05 10.319635 7.412523 0.391363 2.127765 0.999352 29.148384 79.659440 0.656843 0.384096 -1.108319 -0.130384 -0.045420 0.019461 0.139434 -0.071637 0.023439 -0.006720 -0.217691 0.229136 -0.170207 0.070227 0.099980 13.175982 9.211176 0.672497 -0.739697 9.337396 7.112627 20.979373 0.000006 641 N 13.523622 15.536410 26.572151 -0.174174 36.220146 0.50343459E+03 0.12118525E+05 9.353871 7.384071 -0.199551 1.977263 0.997614 27.421518 76.437971 0.626498 0.406144 -1.084944 0.104378 0.041356 -0.010109 0.112727 -0.014649 0.005891 0.014167 -0.057708 0.107226 -0.051194 0.009011 0.042182 10.990917 14.243785 3.894455 -1.569771 8.120280 1.482044 10.608686 0.000003 642 N 7.729546 19.728509 30.185289 -0.167112 36.628082 0.47805896E+03 0.11346008E+05 9.366735 7.145376 -0.088938 2.017499 0.998180 26.914167 74.198603 0.644384 0.400498 -1.090077 -0.055971 -0.045352 -0.085369 0.111702 -0.019446 -0.035294 -0.012250 0.013260 -0.072781 -0.051425 0.009103 0.042322 11.383558 13.264660 0.784511 0.488624 7.575620 4.542599 13.310395 0.000003 643 N 6.003797 21.317270 10.392814 -0.156409 35.627740 0.49297837E+03 0.11850733E+05 9.392883 7.413952 -0.329905 1.944361 0.996079 27.321773 77.081532 0.609377 0.418122 -1.072907 0.040396 0.012530 0.101400 0.109868 -0.005334 -0.022730 -0.008620 -0.038810 -0.130870 -0.054007 0.011651 0.042356 11.201071 7.107950 -0.997592 3.801949 10.736266 0.002372 15.758996 0.000004 644 N 7.552722 23.005259 14.879891 -0.388241 41.050509 0.50615069E+03 0.12050440E+05 9.753456 7.078527 0.584444 2.188766 0.999714 28.608659 76.170962 0.693020 0.371225 -1.123404 0.020200 -0.122342 0.081156 0.148196 0.031073 -0.018114 0.118866 0.183023 0.021279 -0.178204 0.084912 0.093291 12.479038 6.169736 1.789194 3.332007 12.827706 6.967527 18.439672 0.000011 645 N 8.061263 21.966433 16.961572 -0.395195 40.990840 0.51065330E+03 0.12200148E+05 9.749311 7.136045 0.558585 2.179973 0.999686 28.741115 76.977550 0.685562 0.373956 -1.119917 -0.037826 -0.008867 -0.140679 0.145945 -0.008428 -0.063956 -0.016399 0.000534 -0.467770 -0.173540 0.077968 0.095571 11.992862 5.416466 -0.315987 0.761671 22.270738 -0.443037 8.291381 0.000011 646 N 7.591103 20.627692 15.062382 -0.391469 40.996650 0.50518813E+03 0.12024569E+05 9.731854 7.073117 0.558102 2.180601 0.999678 28.601339 76.199385 0.692931 0.371364 -1.123040 0.017748 0.131526 0.057166 0.144507 -0.025737 -0.018263 -0.093765 0.210919 0.113757 -0.171001 0.077961 0.093041 12.405422 6.229056 -1.366666 3.720850 10.613149 -5.329531 20.374061 0.000011 647 N 8.432731 26.840584 18.048723 -0.156169 34.742561 0.49571624E+03 0.11902528E+05 9.149749 7.385777 -0.246844 1.969557 0.997162 27.168099 75.964515 0.618172 0.412658 -1.079202 -0.017500 -0.096562 -0.049912 0.110098 -0.012877 -0.007256 -0.035204 0.042997 0.073838 -0.053790 0.012602 0.041188 10.460077 5.476158 1.046726 0.644966 14.521805 1.766340 11.382267 0.000003 648 N 8.558838 17.256174 18.638838 -0.161579 35.085944 0.50189510E+03 0.12077574E+05 9.173656 7.409199 -0.253989 1.960411 0.997907 27.334473 76.293471 0.620553 0.410167 -1.081794 -0.016553 0.092560 -0.063109 0.113244 0.008992 -0.003400 0.044268 0.033014 0.040995 -0.054191 0.010908 0.043284 10.451660 5.467905 -0.619750 1.828678 13.355029 -2.671859 12.532047 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000668 The total net atomic charge of the unit cell is -0.000005 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= 1343817 The rms potential error without charges in kcal/mol is= 8.07371 The rms potential error with partial charges in kcal/mol is= 1.75918 The RRMSE value at monopole order= 0.21789 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.75447 The RRMSE value at monopole order with cloud penetration is= 0.21731 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64172 The RRMSE value at dipole order= 0.07948 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62557 The RRMSE value at dipole order with cloud penetration= 0.07748 ****************************************************** 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.