356 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.739000 0.000000 0.000000 }, { 0.000000 20.713000 0.000000 }, { 0.000000 3.647069 20.389391 }] Cu 2.215276 19.111180 4.621052 0.301836 Cu 2.330821 15.903063 2.466709 0.322185 Cu 2.215276 13.781855 5.573644 0.301814 Cu 2.330821 16.989972 7.727987 0.322188 Cu 4.654224 7.913881 17.998939 0.301840 Cu 4.538679 5.228323 15.220273 0.322186 Cu 4.654224 7.913223 12.585148 0.301818 Cu 4.538679 10.598781 15.363814 0.322190 Cu 11.523724 5.248889 15.768339 0.301817 Cu 11.408179 8.457006 17.922682 0.322185 Cu 11.523724 10.578214 14.815747 0.301816 Cu 11.408179 7.370097 12.661404 0.322186 Cu 9.084776 16.446188 2.390452 0.301813 Cu 9.200321 19.131746 5.169118 0.322186 Cu 9.084776 16.446846 7.804243 0.301819 Cu 9.200321 13.761288 5.025577 0.322186 H 5.079308 19.034374 5.831366 0.110054 H 6.384513 20.410606 7.260662 0.120768 H 3.638087 2.588481 7.083274 0.128716 H 2.320517 1.308987 5.662134 0.099846 H 10.106408 3.345328 10.202851 0.111056 H 11.527021 4.688531 11.354852 0.098572 H 8.585501 7.421792 11.662732 0.102066 H 7.184123 6.035457 10.512770 0.114072 H 0.206085 17.876714 2.601686 0.085990 H 12.079329 18.741792 1.370167 0.133179 H 13.146849 20.160181 18.621631 0.131327 H 1.247501 19.271224 19.847033 0.104587 H 5.079308 13.858661 4.363330 0.110054 H 6.384513 12.482428 2.934033 0.120768 H 3.638087 9.591553 3.111421 0.128716 H 2.320517 10.871048 4.532562 0.099851 H 10.106408 8.834707 -0.008156 0.111056 H 11.527021 11.138573 19.229235 0.098572 H 8.585501 8.405311 18.921355 0.102061 H 7.184123 9.791647 20.071317 0.114082 H 0.206085 15.016321 7.593009 0.085989 H 12.079329 14.151242 8.824528 0.133179 H 13.146849 16.379923 11.962456 0.131326 H 1.247501 17.268880 10.737053 0.104586 H 1.790192 9.091762 17.710225 0.110054 H 0.484987 10.741050 18.813291 0.120768 H 3.231413 7.428379 1.300843 0.128716 H 4.548983 5.804153 0.291568 0.099846 H 10.502092 10.632480 1.496581 0.111057 H 9.081479 12.002989 2.615959 0.098572 H 12.022999 12.787321 5.252307 0.102066 H 13.424377 11.411225 4.090112 0.114072 H 6.663415 5.708705 17.139322 0.085990 H 8.529171 4.648746 18.207726 0.133178 H 7.461651 21.880426 16.566380 0.131327 H 5.621999 22.930160 15.475548 0.104586 H 1.790192 6.735341 12.873861 0.110054 H 0.484987 5.086054 11.770795 0.120768 H 3.231413 4.751655 8.893852 0.128716 H 4.548983 6.375881 9.903127 0.099851 H 10.502092 1.547554 8.698114 0.111056 H 9.081479 20.890046 7.578737 0.098572 H 12.022999 20.105714 4.942388 0.102062 H 13.424377 21.481810 6.104584 0.114082 H 6.663415 10.118398 13.444764 0.085989 H 8.529171 11.178357 12.376360 0.133179 H 7.461651 14.659677 14.017706 0.131326 H 5.621999 13.609944 15.108539 0.104586 H 8.659692 5.325695 14.558025 0.110054 H 7.354487 3.949463 13.128729 0.120768 H 10.100913 21.771588 13.306117 0.128716 H 11.418483 23.051082 14.727257 0.099851 H 3.632592 21.014741 10.186540 0.111056 H 2.211979 19.671538 9.034539 0.098572 H 5.153499 16.938277 8.726659 0.102066 H 6.554877 18.324612 9.876621 0.114072 H 13.532915 6.483355 17.787705 0.085990 H 1.659671 5.618277 19.019224 0.133180 H 0.592151 4.199888 1.767760 0.131327 H 12.491499 5.088845 0.542358 0.104586 H 8.659692 10.501408 16.026061 0.110054 H 7.354487 11.877641 17.455358 0.120768 H 10.100913 14.768516 17.277970 0.128716 H 11.418483 13.489021 15.856829 0.099851 H 3.632592 11.878293 0.008156 0.111056 H 2.211979 13.221496 1.160156 0.098572 H 5.153499 15.954758 1.468036 0.102065 H 6.554877 14.568422 0.318074 0.114072 H 13.532915 9.343748 12.796382 0.085989 H 1.659671 10.208827 11.564863 0.133179 H 0.592151 7.980146 8.426935 0.131326 H 12.491499 7.091189 9.652338 0.104586 H 11.948808 15.268307 2.679166 0.110054 H 13.254013 13.619019 1.576100 0.120768 H 10.507587 16.931690 19.088548 0.128716 H 9.190017 18.555916 20.097823 0.099851 H 3.236908 13.727589 18.892810 0.111056 H 4.657521 12.357080 17.773432 0.098573 H 1.716001 11.572748 15.137084 0.102066 H 0.314623 12.948844 16.299279 0.114072 H 7.075585 18.651364 3.250069 0.085990 H 5.209829 19.711323 2.181665 0.133179 H 6.277349 2.479643 3.823011 0.131326 H 8.117001 1.429909 4.913843 0.104586 H 11.948808 17.624728 7.515530 0.110054 H 13.254013 19.274015 8.618596 0.120768 H 10.507587 19.608414 11.495539 0.128716 H 9.190017 17.984188 10.486264 0.099851 H 3.236908 2.099515 11.691277 0.111056 H 4.657521 3.470023 12.810654 0.098572 H 1.716001 4.254355 15.447003 0.102066 H 0.314623 2.878259 14.284807 0.114072 H 7.075585 14.241671 6.944627 0.085989 H 5.209829 13.181712 8.013031 0.133179 H 6.277349 9.700392 6.371685 0.131326 H 8.117001 10.750125 5.280852 0.104585 W 2.221459 16.446517 5.097348 0.767298 W 4.648041 7.913552 15.292043 0.767298 W 11.517541 7.913552 15.292043 0.767304 W 9.090959 16.446517 5.097348 0.767302 C 4.786668 19.880826 6.082155 0.063982 C 5.576660 20.715591 6.916081 -0.158038 C 5.135638 21.960448 7.205611 0.066758 C 3.919737 1.745938 6.808018 -0.136630 C 3.122875 21.681921 5.984286 0.092509 C 5.983335 2.146335 7.957979 0.246470 C 7.601789 3.668452 9.589131 0.249296 C 8.496198 4.530359 10.192657 0.064427 C 9.801403 4.175195 10.488303 -0.149631 C 10.660090 4.972981 11.173386 0.074416 C 8.897376 6.602412 11.354852 0.076038 C 8.063419 5.769050 10.667729 -0.135260 C 0.031600 17.585372 1.737176 0.078864 C 12.645376 18.113976 0.986847 -0.130011 C 12.433795 21.332903 20.140640 0.081779 C 13.295230 20.413014 19.502452 -0.148204 C 0.663594 19.882222 20.240548 0.069332 C 11.296206 21.808588 19.488180 0.241564 C 4.786668 13.012209 4.112540 0.063982 C 5.576660 12.177443 3.278614 -0.158039 C 5.135638 10.932586 2.989085 0.066758 C 3.919737 10.434097 3.386678 -0.136630 C 3.122875 11.211113 4.210409 0.092509 C 5.983335 10.033700 2.236716 0.246470 C 7.601789 8.511582 0.605565 0.249295 C 8.496198 7.649676 0.002039 0.064425 C 9.801403 11.651908 20.095784 -0.149632 C 10.660090 10.854123 19.410700 0.074415 C 8.897376 9.224692 19.229235 0.076039 C 8.063419 10.058054 19.916357 -0.135257 C 0.031600 15.307662 8.457519 0.078871 C 12.645376 14.779058 9.207849 -0.130013 C 12.433795 15.207201 10.443446 0.081777 C 13.295230 16.127090 11.081634 -0.148205 C 0.663594 16.657882 10.343538 0.069330 C 11.296206 14.731515 11.095907 0.241564 C 2.082832 9.487674 18.499294 0.063982 C 1.292840 10.455553 19.174183 -0.158039 C 1.733862 10.959749 20.348612 0.066759 C 2.949763 7.009071 0.519929 -0.136630 C 3.746625 9.708464 20.289483 0.092510 C 0.886166 8.211567 0.711590 0.246470 C 13.006711 10.085243 1.922720 0.249295 C 12.112302 10.831101 2.664893 0.064427 C 10.807097 11.059592 2.263222 -0.149631 C 9.948410 11.874443 2.927917 0.074416 C 11.711124 12.339978 4.499939 0.076038 C 12.545081 11.516855 3.800582 -0.135259 C 6.837900 4.806403 17.004752 0.078864 C 7.963124 4.160871 17.657213 -0.130011 C 8.174705 23.582192 17.453319 0.081779 C 7.313270 22.792005 16.660171 -0.148204 C 6.205906 23.425109 16.007711 0.069333 C 9.312294 23.023683 18.036455 0.241562 C 2.082832 6.339430 12.084792 0.063983 C 1.292840 5.371550 11.409903 -0.158038 C 1.733862 4.867354 10.235474 0.066758 C 2.949763 5.170964 9.674766 -0.136630 C 3.746625 6.118640 10.294604 0.092509 C 0.886166 3.968468 9.483106 0.246471 C 13.006711 2.094792 8.271976 0.249296 C 12.112302 1.348934 7.529802 0.064425 C 10.807097 21.833443 7.931473 -0.149631 C 9.948410 21.018591 7.266779 0.074415 C 11.711124 20.553057 5.694757 0.076040 C 12.545081 21.376179 6.394113 -0.135257 C 6.837900 11.020700 13.579334 0.078871 C 7.963124 11.666233 12.926874 -0.130013 C 8.174705 12.957911 13.130768 0.081778 C 7.313270 13.748099 13.923915 -0.148205 C 6.205906 13.114995 14.576376 0.069331 C 9.312294 13.516421 12.547631 0.241562 C 8.952332 4.479243 14.307236 0.063982 C 8.162340 3.644478 13.473310 -0.158039 C 8.603362 2.399621 13.183780 0.066758 C 9.819263 22.614131 13.581373 -0.136630 C 10.616125 2.678148 14.405105 0.092508 C 7.755665 22.213734 12.431412 0.246469 C 6.137211 20.691617 10.800260 0.249295 C 5.242802 19.829710 10.196734 0.064427 C 3.937597 20.184874 9.901088 -0.149631 C 3.078910 19.387088 9.216005 0.074416 C 4.841624 17.757657 9.034539 0.076038 C 5.675581 18.591019 9.721662 -0.135259 C -0.031600 6.774697 18.652215 0.078872 C 1.093624 6.246093 19.402544 -0.130013 C 1.305205 3.027166 0.248751 0.081777 C 0.443770 3.947055 0.886939 -0.148205 C 13.075406 4.477847 0.148843 0.069331 C 2.442794 2.551481 0.901211 0.241563 C 8.952332 11.347860 16.276851 0.063982 C 8.162340 12.182626 17.110777 -0.158038 C 8.603362 13.427483 17.400306 0.066758 C 9.819263 13.925972 17.002713 -0.136630 C 10.616125 13.148956 16.178982 0.092509 C 7.755665 14.326369 18.152675 0.246470 C 6.137211 15.848487 19.783826 0.249296 C 5.242802 13.063324 -0.002039 0.064427 C 3.937597 12.708161 0.293607 -0.149631 C 3.078910 13.505946 0.978691 0.074416 C 4.841624 15.135377 1.160156 0.076038 C 5.675581 14.302015 0.473034 -0.135259 C -0.031600 9.052407 11.931872 0.078871 C 1.093624 9.581011 11.181542 -0.130013 C 1.305205 9.152868 9.945945 0.081777 C 0.443770 8.232979 9.307757 -0.148206 C 13.075406 7.702187 10.045853 0.069330 C 2.442794 9.628554 9.293484 0.241564 C 11.656168 14.872395 1.890097 0.063983 C 12.446160 13.904516 1.215208 -0.158039 C 12.005138 13.400320 0.040779 0.066758 C 10.789237 17.350998 19.869462 -0.136630 C 9.992375 14.651605 0.099908 0.092509 C 12.852835 16.148502 19.677801 0.246470 C 0.732289 14.274826 18.466671 0.249295 C 1.626698 13.528968 17.724498 0.064427 C 2.931903 13.300477 18.126169 -0.149631 C 3.790590 12.485626 17.461474 0.074416 C 2.027876 12.020091 15.889452 0.076038 C 1.193919 12.843214 16.588809 -0.135259 C 6.901100 19.553666 3.384639 0.078872 C 5.775876 20.199198 2.732178 -0.130012 C 5.564295 0.777877 2.936072 0.081777 C 6.425730 1.568064 3.729220 -0.148205 C 7.533094 0.934960 4.381680 0.069332 C 4.426706 1.336386 2.352936 0.241561 C 11.656168 18.020639 8.304599 0.063983 C 12.446160 18.988519 8.979488 -0.158038 C 12.005138 19.492715 10.153917 0.066758 C 10.789237 19.189105 10.714625 -0.136630 C 9.992375 18.241429 10.094787 0.092509 C 12.852835 20.391601 10.906285 0.246471 C 0.732289 22.265277 12.117415 0.249296 C 1.626698 2.298135 12.859589 0.064427 C 2.931903 2.526626 12.457918 -0.149631 C 3.790590 3.341478 13.122612 0.074416 C 2.027876 3.807012 14.694634 0.076038 C 1.193919 2.983890 13.995278 -0.135259 C 6.901100 13.339369 6.810057 0.078871 C 5.775876 12.693836 7.462517 -0.130013 C 5.564295 11.402158 7.258623 0.081777 C 6.425730 10.611970 6.465476 -0.148205 C 7.533094 11.245074 5.813015 0.069331 C 4.426706 10.843648 7.841760 0.241563 S 3.497125 17.473648 3.613816 -0.420945 S 0.978354 17.966121 6.129663 -0.442094 S 3.497125 15.419387 6.580880 -0.420938 S 0.978354 14.926913 4.065033 -0.442088 S 3.372375 6.634051 16.564341 -0.420949 S 5.891146 9.197305 16.606139 -0.442095 S 3.372375 9.193053 14.019745 -0.420940 S 5.891146 6.629799 13.977947 -0.442089 S 10.241875 6.886421 16.775575 -0.420942 S 12.760646 6.393948 14.259728 -0.442091 S 10.241875 8.940682 13.808511 -0.420941 S 12.760646 9.433156 16.324358 -0.442091 S 10.366625 17.726018 3.825050 -0.420945 S 7.847854 15.162764 3.783252 -0.442090 S 10.366625 15.167016 6.369646 -0.420942 S 7.847854 17.730270 6.411444 -0.442091 I 0.873113 20.794220 3.223971 -0.431069 I 0.873113 12.098851 6.970929 -0.431076 I 5.996387 6.834971 19.901677 -0.431070 I 5.996387 8.992340 10.682410 -0.431078 I 12.865887 3.565886 17.165624 -0.431086 I 12.865887 12.261218 13.418462 -0.431077 I 7.742613 17.525305 0.487714 -0.431086 I 7.742613 15.367729 9.706981 -0.431078 N 3.522680 20.391274 5.639094 -0.203438 N 5.595895 3.354104 8.369029 -0.176914 N 6.407870 4.147192 9.220083 -0.157209 N 8.053802 2.406089 9.201732 -0.171255 N 7.228088 1.633958 8.347417 -0.186317 N 10.225938 6.221925 11.601563 -0.194624 N 0.843575 16.631601 1.126106 -0.207287 N 10.857932 23.041485 19.826644 -0.141147 N 10.851062 21.197421 18.300498 -0.163261 N 3.522680 12.501761 4.555602 -0.203430 N 5.595895 8.825931 1.825666 -0.176913 N 6.407870 8.032842 0.974613 -0.157209 N 8.053802 9.773945 0.992963 -0.171254 N 7.228088 10.546076 1.847279 -0.186316 N 10.225938 9.605179 18.982523 -0.194624 N 0.843575 16.261434 9.068589 -0.207289 N 10.857932 13.498618 10.757443 -0.141150 N 10.851062 15.342682 12.283589 -0.163266 N 3.346820 9.141412 19.079780 -0.203439 N 1.273605 8.828854 1.828113 -0.176914 N 0.461630 9.806255 2.458961 -0.157208 N 12.554698 9.481624 0.748291 -0.171255 N 13.380412 8.504702 0.138648 -0.186316 N 10.382562 12.515840 4.081956 -0.194624 N 6.025925 4.036944 16.173477 -0.207287 N 9.750568 23.573943 19.190495 -0.141139 N 9.757438 21.746944 17.643960 -0.163253 N 3.346820 6.685691 11.504306 -0.203431 N 1.273605 3.351180 8.366583 -0.176914 N 0.461630 2.373779 7.735735 -0.157209 N 12.554698 2.698410 9.446405 -0.171255 N 13.380412 3.675332 10.056048 -0.186316 N 10.382562 20.377194 6.112739 -0.194625 N 6.025925 11.790160 14.410610 -0.207290 N 9.750568 12.966161 11.393592 -0.141142 N 9.757438 14.793159 12.940127 -0.163257 N 10.216320 3.968795 14.750297 -0.203430 N 8.143105 21.005965 12.020362 -0.176914 N 7.331130 20.212877 11.169308 -0.157209 N 5.685198 21.953980 11.187659 -0.171255 N 6.510912 22.726111 12.041974 -0.186317 N 3.513062 18.138144 8.787828 -0.194625 N 12.895425 7.728468 19.263285 -0.207288 N 2.881068 1.318584 0.562747 -0.141153 N 2.887938 3.162648 2.088893 -0.163259 N 10.216320 11.858308 15.833789 -0.203430 N 8.143105 15.534138 18.563725 -0.176914 N 7.331130 16.327227 19.414778 -0.157210 N 5.685198 14.586124 19.396428 -0.171256 N 6.510912 13.813993 18.542112 -0.186317 N 3.513062 14.754890 1.406868 -0.194625 N 12.895425 8.098635 11.320802 -0.207289 N 2.881068 10.861451 9.631948 -0.141150 N 2.887938 9.017387 8.105802 -0.163266 N 10.392180 15.218657 1.309611 -0.203431 N 12.465395 15.531215 18.561278 -0.176915 N 13.277370 14.553814 17.930430 -0.157208 N 1.184302 14.878445 19.641100 -0.171255 N 0.358588 15.855367 20.250743 -0.186317 N 3.356438 11.844229 16.307435 -0.194625 N 7.713075 20.323125 4.215914 -0.207289 N 3.988432 0.786126 1.198896 -0.141146 N 3.981562 2.613125 2.745431 -0.163251 N 10.392180 17.674378 8.885085 -0.203430 N 12.465395 21.008889 12.022808 -0.176915 N 13.277370 21.986290 12.653656 -0.157209 N 1.184302 21.661659 10.942986 -0.171255 N 0.358588 20.684737 10.333343 -0.186316 N 3.356438 3.982875 14.276652 -0.194625 N 7.713075 12.569909 5.978781 -0.207289 N 3.988432 11.393908 8.995799 -0.141143 N 3.981562 9.566910 7.449264 -0.163258 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 2.215276 19.111180 4.621052 0.301836 91.322582 0.21273253E+04 0.70525790E+05 18.580514 16.786631 0.651899 1.969807 0.998885 57.411299 164.690520 0.371935 0.496735 -1.074018 0.002610 0.015208 -0.011453 0.019217 -0.037667 -0.075893 -0.007024 0.049174 0.013499 -0.080999 -0.013602 0.094601 20.627106 16.867184 3.857908 1.763695 26.447491 0.932766 18.566643 -0.001328 2 Cu 2.330821 15.903063 2.466709 0.322185 90.229167 0.19272069E+04 0.61987985E+05 17.498073 15.226073 0.763652 2.032397 0.997116 54.485586 151.188269 0.422132 0.451106 -1.106322 -0.014993 0.023045 -0.005013 0.027947 0.079615 -0.033984 0.002287 -0.021745 -0.159076 -0.081679 -0.027879 0.109557 20.339089 20.308526 -5.029166 0.207822 18.393638 4.363265 22.315105 -0.001735 3 Cu 2.215276 13.781855 5.573644 0.301814 91.326632 0.21274507E+04 0.70531018E+05 18.581043 16.787112 0.651874 1.969792 0.998885 57.412498 164.695431 0.371930 0.496734 -1.074018 0.002606 -0.015216 0.011455 0.019224 0.037664 0.075902 -0.007015 0.049163 0.013513 -0.080999 -0.013610 0.094609 20.627719 16.867614 -3.858229 -1.763744 26.447879 0.932717 18.567662 -0.001320 4 Cu 2.330821 16.989972 7.727987 0.322188 90.228890 0.19272015E+04 0.61987756E+05 17.498021 15.226040 0.763659 2.032399 0.997116 54.485542 151.188009 0.422133 0.451105 -1.106322 -0.014994 -0.023045 0.005014 0.027947 -0.079616 0.033985 0.002286 -0.021747 -0.159078 -0.081680 -0.027878 0.109558 20.339014 20.308444 5.029155 -0.207825 18.393619 4.363218 22.314977 -0.001734 5 Cu 4.654224 7.913881 17.998939 0.301840 91.322505 0.21273226E+04 0.70525661E+05 18.580476 16.786598 0.651906 1.969809 0.998885 57.411260 164.690233 0.371937 0.496733 -1.074019 -0.002610 -0.008596 0.016987 0.019216 0.081338 0.023716 -0.012021 0.021243 -0.070292 -0.080998 -0.013601 0.094600 20.627065 16.867149 -2.415424 -3.487077 19.134285 2.240882 25.879760 -0.001316 6 Cu 4.538679 5.228323 15.220273 0.322186 90.229126 0.19272050E+04 0.61987902E+05 17.498055 15.226055 0.763658 2.032399 0.997116 54.485587 151.188186 0.422133 0.451105 -1.106322 0.014993 -0.000877 0.023568 0.027947 0.019434 -0.084354 0.017815 0.065070 0.101372 -0.081678 -0.027879 0.109556 20.339071 20.308514 0.680941 4.987185 23.706030 3.413025 17.002668 -0.001735 7 Cu 4.654224 7.913223 12.585148 0.301818 91.326561 0.21274488E+04 0.70530944E+05 18.581038 16.787109 0.651868 1.969790 0.998885 57.412496 164.695438 0.371930 0.496734 -1.074018 -0.002607 0.008596 -0.016995 0.019223 -0.081347 -0.023712 -0.012012 0.021228 -0.070292 -0.080998 -0.013609 0.094608 20.627713 16.867603 2.415524 3.487383 19.135297 2.240723 25.880239 -0.001314 8 Cu 4.538679 10.598781 15.363814 0.322190 90.228687 0.19271963E+04 0.61987546E+05 17.497996 15.226020 0.763657 2.032399 0.997116 54.485465 151.187734 0.422133 0.451105 -1.106322 0.014993 0.000877 -0.023568 0.027947 -0.019435 0.084355 0.017814 0.065069 0.101377 -0.081679 -0.027879 0.109557 20.338983 20.308413 -0.680937 -4.987168 23.705878 3.413001 17.002659 -0.001735 9 Cu 11.523724 5.248889 15.768339 0.301817 91.326436 0.21274450E+04 0.70530785E+05 18.581026 16.787097 0.651876 1.969792 0.998885 57.412406 164.695151 0.371930 0.496734 -1.074018 -0.002606 -0.015216 0.011454 0.019223 -0.037665 -0.075900 -0.007015 0.049162 0.013513 -0.080998 -0.013609 0.094607 20.627701 16.867594 3.858226 1.763743 26.447875 0.932702 18.567634 -0.001320 10 Cu 11.408179 8.457006 17.922682 0.322185 90.228810 0.19272018E+04 0.61987785E+05 17.498033 15.226062 0.763644 2.032395 0.997116 54.485507 151.188050 0.422132 0.451107 -1.106321 0.014993 -0.023045 0.005013 0.027946 0.079615 -0.033984 0.002286 -0.021747 -0.159078 -0.081679 -0.027879 0.109558 20.339018 20.308421 -5.029126 0.207853 18.393600 4.363228 22.315032 -0.001736 11 Cu 11.523724 10.578214 14.815747 0.301816 91.326558 0.21274491E+04 0.70530946E+05 18.581024 16.787099 0.651879 1.969793 0.998885 57.412463 164.695273 0.371931 0.496733 -1.074018 -0.002606 0.015216 -0.011455 0.019223 0.037664 0.075902 -0.007015 0.049162 0.013514 -0.080998 -0.013610 0.094608 20.627693 16.867601 -3.858223 -1.763740 26.447833 0.932709 18.567647 -0.001319 12 Cu 11.408179 7.370097 12.661404 0.322186 90.228984 0.19272037E+04 0.61987850E+05 17.498037 15.226051 0.763655 2.032398 0.997116 54.485564 151.188113 0.422133 0.451106 -1.106322 0.014994 0.023046 -0.005014 0.027947 -0.079615 0.033985 0.002286 -0.021748 -0.159077 -0.081680 -0.027878 0.109557 20.339038 20.308465 5.029162 -0.207826 18.393627 4.363232 22.315023 -0.001734 13 Cu 9.084776 16.446188 2.390452 0.301813 91.326786 0.21274546E+04 0.70531183E+05 18.581071 16.787134 0.651867 1.969789 0.998885 57.412617 164.695845 0.371930 0.496734 -1.074018 0.002605 0.008597 -0.016997 0.019225 0.081348 0.023713 -0.012011 0.021228 -0.070292 -0.080999 -0.013610 0.094609 20.627755 16.867629 -2.415535 -3.487394 19.135314 2.240723 25.880323 -0.001314 14 Cu 9.200321 19.131746 5.169118 0.322186 90.228908 0.19272032E+04 0.61987821E+05 17.498011 15.226039 0.763666 2.032401 0.997116 54.485594 151.188126 0.422133 0.451105 -1.106323 -0.014993 0.000877 -0.023569 0.027947 0.019435 -0.084354 0.017815 0.065070 0.101371 -0.081679 -0.027878 0.109557 20.338996 20.308405 0.680904 4.987152 23.705943 3.413000 17.002640 -0.001735 15 Cu 9.084776 16.446846 7.804243 0.301819 91.326238 0.21274404E+04 0.70530619E+05 18.581034 16.787108 0.651859 1.969788 0.998885 57.412352 164.695148 0.371929 0.496736 -1.074016 0.002607 -0.008595 0.016994 0.019221 -0.081346 -0.023711 -0.012012 0.021228 -0.070292 -0.080997 -0.013609 0.094606 20.627703 16.867599 2.415519 3.487378 19.135288 2.240708 25.880222 -0.001320 16 Cu 9.200321 13.761288 5.025577 0.322186 90.228838 0.19272001E+04 0.61987710E+05 17.498026 15.226044 0.763653 2.032398 0.997116 54.485499 151.187938 0.422132 0.451106 -1.106322 -0.014993 -0.000877 0.023568 0.027947 -0.019436 0.084354 0.017814 0.065069 0.101375 -0.081678 -0.027878 0.109557 20.339025 20.308448 -0.680938 -4.987179 23.705951 3.413009 17.002675 -0.001736 17 H 5.079308 19.034374 5.831366 0.110054 0.954640 0.69654445E+01 0.67210894E+02 1.697417 1.618054 -1.272168 2.280306 0.994039 3.780689 11.105226 0.450346 1.409511 -0.680107 0.020573 -0.043558 -0.011668 0.049565 -0.008852 0.007467 0.007058 -0.007217 -0.024768 -0.017129 0.003272 0.013857 1.741802 1.503072 -0.170768 -0.064139 2.157408 0.281389 1.564926 0.000021 18 H 6.384513 20.410606 7.260662 0.120768 0.984465 0.73351674E+01 0.71961753E+02 1.753248 1.674997 -1.476196 2.180958 0.992186 3.944478 11.822944 0.435276 1.434331 -0.674678 0.030989 -0.017895 0.013624 0.038291 -0.014860 0.005499 -0.003107 0.000636 -0.020836 -0.012069 -0.007667 0.019737 1.796037 2.168208 -0.174996 0.283029 1.588782 -0.012262 1.631121 0.000047 19 H 3.638087 2.588481 7.083274 0.128716 1.303160 0.98774075E+01 0.10256448E+03 1.984850 1.849213 -1.496479 2.170188 0.993324 3.805515 11.079124 0.454349 1.298262 -0.703987 -0.014328 0.031127 0.004124 0.034513 -0.007956 0.008322 -0.008908 -0.012124 -0.010277 -0.012232 -0.005935 0.018167 2.022470 1.881509 -0.302033 -0.063983 2.392654 0.416348 1.793246 0.000015 20 H 2.320517 1.308987 5.662134 0.099846 1.333816 0.10039326E+02 0.10544517E+03 2.071394 1.904466 -1.467730 2.178118 0.992363 4.023187 12.067238 0.430438 1.354794 -0.691407 -0.035315 0.026822 -0.015023 0.046822 -0.005068 0.007511 -0.000073 -0.018599 -0.043283 -0.018109 0.000180 0.017929 2.150264 2.786480 -0.317515 0.419939 1.722736 -0.090649 1.941575 -0.000007 21 H 10.106408 3.345328 10.202851 0.111056 1.131027 0.84239756E+01 0.84788217E+02 1.849071 1.735561 -1.549315 2.130681 0.993405 4.023272 11.861494 0.453831 1.340892 -0.692326 0.010555 -0.030217 -0.006825 0.032727 -0.005208 0.005802 -0.001554 -0.017865 0.008138 -0.013413 0.003023 0.010391 1.893824 1.844763 -0.253695 -0.092191 2.228914 0.417147 1.607795 0.000142 22 H 11.527021 4.688531 11.354852 0.098572 1.128174 0.80678097E+01 0.80685418E+02 1.886279 1.729260 -1.359060 2.223186 0.993938 4.003544 11.935992 0.440626 1.389941 -0.683123 0.035516 -0.019668 0.012875 0.042591 0.000569 0.015352 0.000247 -0.011910 -0.020014 -0.020132 0.009092 0.011040 1.981655 2.820161 -0.235488 0.135866 1.621395 0.032871 1.503410 0.000030 23 H 8.585501 7.421792 11.662732 0.102066 1.188499 0.86050280E+01 0.87237719E+02 1.937006 1.775600 -1.359478 2.227181 0.993531 3.965441 11.806265 0.439729 1.373945 -0.686819 -0.017675 0.039657 0.016110 0.046310 0.001682 -0.001851 0.010344 -0.005080 -0.018961 -0.012721 0.001042 0.011680 2.027178 1.737486 -0.285021 -0.056028 2.686316 0.448142 1.657734 0.000023 24 H 7.184123 6.035457 10.512770 0.114072 1.227974 0.91988368E+01 0.95294334E+02 2.005846 1.853512 -1.622658 2.098489 0.991802 4.229179 12.934469 0.422166 1.400519 -0.680182 -0.031902 0.010365 -0.002301 0.033623 -0.004902 -0.005159 -0.001066 0.013249 -0.009717 -0.008359 -0.002971 0.011330 2.079219 2.778166 -0.259942 0.253669 1.860310 0.055532 1.599180 0.000047 25 H 0.206085 17.876714 2.601686 0.085990 1.227766 0.89588133E+01 0.92355851E+02 2.008786 1.830658 -1.665589 2.064835 0.991796 4.396856 13.490427 0.423542 1.402798 -0.678732 0.000591 0.018549 0.040864 0.044880 -0.009442 -0.004885 0.004078 0.007924 0.025396 -0.014495 0.000804 0.013691 2.126580 1.784646 0.073403 0.436991 1.779589 0.400505 2.815504 -0.000000 26 H 12.079329 18.741792 1.370167 0.133179 1.163531 0.89942608E+01 0.92235677E+02 1.922530 1.829099 -1.429280 2.215049 0.992651 3.850131 11.544342 0.428186 1.394891 -0.683945 -0.022353 0.025458 0.019102 0.038893 -0.003779 -0.010350 0.013478 0.007567 0.014543 -0.015767 -0.004304 0.020071 1.952459 1.949880 -0.402786 -0.103673 1.974049 0.222822 1.933448 -0.000001 27 H 13.146849 20.160181 18.621631 0.131327 1.258383 0.98229039E+01 0.10069583E+03 1.881779 1.805406 -1.094140 2.371121 0.997663 3.434365 9.569183 0.480168 1.244346 -0.719700 -0.002342 -0.011922 -0.040877 0.042644 -0.010423 -0.006551 0.012732 -0.012163 0.039630 -0.018691 -0.005470 0.024161 1.879951 1.638995 -0.073920 0.181529 1.642367 0.112278 2.358492 0.000006 28 H 1.247501 19.271224 19.847033 0.104587 1.206875 0.87411801E+01 0.86460570E+02 1.784128 1.663663 -0.840080 2.482287 0.999111 3.303297 8.848810 0.521514 1.187386 -0.732984 0.029726 -0.029605 -0.025192 0.048935 -0.010524 -0.001532 0.011813 0.005810 0.033858 -0.019162 0.000569 0.018593 1.837715 2.001437 -0.561159 -0.190640 1.973959 0.207836 1.537750 0.000081 29 H 5.079308 13.858661 4.363330 0.110054 0.954640 0.69654471E+01 0.67210921E+02 1.697417 1.618054 -1.272168 2.280306 0.994039 3.780689 11.105224 0.450347 1.409510 -0.680108 0.020573 0.043558 0.011668 0.049565 0.008852 -0.007467 0.007058 -0.007217 -0.024768 -0.017129 0.003272 0.013857 1.741802 1.503071 0.170766 0.064139 2.157407 0.281390 1.564927 0.000020 30 H 6.384513 12.482428 2.934033 0.120768 0.984464 0.73351615E+01 0.71961681E+02 1.753247 1.674997 -1.476195 2.180958 0.992186 3.944476 11.822937 0.435276 1.434331 -0.674678 0.030989 0.017895 -0.013624 0.038291 0.014860 -0.005499 -0.003107 0.000637 -0.020836 -0.012069 -0.007667 0.019737 1.796036 2.168205 0.174996 -0.283028 1.588781 -0.012261 1.631120 0.000047 31 H 3.638087 9.591553 3.111421 0.128716 1.303163 0.98774338E+01 0.10256480E+03 1.984852 1.849215 -1.496478 2.170188 0.993324 3.805518 11.079131 0.454349 1.298261 -0.703987 -0.014327 -0.031127 -0.004125 0.034513 0.007956 -0.008322 -0.008907 -0.012124 -0.010278 -0.012232 -0.005935 0.018167 2.022472 1.881512 0.302035 0.063984 2.392656 0.416349 1.793248 0.000016 32 H 2.320517 10.871048 4.532562 0.099851 1.333764 0.10038833E+02 0.10543862E+03 2.071342 1.904422 -1.467660 2.178159 0.992364 4.023050 12.066721 0.430442 1.354798 -0.691407 -0.035318 -0.026820 0.015025 0.046823 0.005065 -0.007514 -0.000070 -0.018593 -0.043284 -0.018111 0.000187 0.017925 2.150209 2.786405 0.317506 -0.419916 1.722697 -0.090649 1.941524 -0.000007 33 H 10.106408 8.834707 -0.008156 0.111056 1.131028 0.84239883E+01 0.84788381E+02 1.849072 1.735562 -1.549315 2.130681 0.993405 4.023275 11.861507 0.453830 1.340892 -0.692326 0.010555 0.030217 0.006825 0.032727 0.005208 -0.005802 -0.001554 -0.017865 0.008138 -0.013414 0.003023 0.010391 1.893825 1.844764 0.253695 0.092191 2.228916 0.417146 1.607796 0.000142 34 H 11.527021 11.138573 19.229235 0.098572 1.128174 0.80678090E+01 0.80685415E+02 1.886279 1.729261 -1.359060 2.223185 0.993938 4.003545 11.935998 0.440626 1.389942 -0.683122 0.035516 0.019668 -0.012875 0.042591 -0.000569 -0.015352 0.000248 -0.011910 -0.020014 -0.020132 0.009092 0.011040 1.981656 2.820162 0.235488 -0.135865 1.621396 0.032871 1.503410 0.000030 35 H 8.585501 8.405311 18.921355 0.102061 1.188558 0.86055185E+01 0.87243967E+02 1.937070 1.775650 -1.359507 2.227160 0.993531 3.965541 11.806663 0.439722 1.373944 -0.686818 -0.017674 -0.039656 -0.016110 0.046309 -0.001684 0.001850 0.010344 -0.005080 -0.018955 -0.012720 0.001041 0.011680 2.027251 1.737544 0.285046 0.056033 2.686427 0.448169 1.657781 0.000023 36 H 7.184123 9.791647 20.071317 0.114082 1.227734 0.91966351E+01 0.95265722E+02 2.005592 1.853298 -1.622447 2.098605 0.991803 4.228730 12.932656 0.422188 1.400531 -0.680181 -0.031901 -0.010370 0.002302 0.033623 0.004901 0.005159 -0.001067 0.013237 -0.009726 -0.008356 -0.002970 0.011326 2.078945 2.777742 0.259893 -0.253617 1.860088 0.055519 1.599004 0.000047 37 H 0.206085 15.016321 7.593009 0.085989 1.227793 0.89590385E+01 0.92358851E+02 2.008822 1.830685 -1.665652 2.064805 0.991795 4.396928 13.490745 0.423537 1.402804 -0.678730 0.000590 -0.018551 -0.040863 0.044881 0.009444 0.004886 0.004077 0.007918 0.025392 -0.014494 0.000804 0.013690 2.126621 1.784672 -0.073408 -0.437007 1.779622 0.400519 2.815569 -0.000001 38 H 12.079329 14.151242 8.824528 0.133179 1.163480 0.89937843E+01 0.92229596E+02 1.922476 1.829053 -1.429253 2.215064 0.992650 3.850075 11.544110 0.428190 1.394895 -0.683944 -0.022353 -0.025459 -0.019102 0.038893 0.003778 0.010350 0.013478 0.007566 0.014541 -0.015767 -0.004303 0.020071 1.952403 1.949824 0.402761 0.103665 1.973991 0.222810 1.933394 -0.000000 39 H 13.146849 16.379923 11.962456 0.131326 1.258384 0.98229056E+01 0.10069578E+03 1.881773 1.805400 -1.094145 2.371118 0.997663 3.434370 9.569172 0.480172 1.244338 -0.719701 -0.002343 0.011922 0.040877 0.042644 0.010423 0.006551 0.012732 -0.012163 0.039630 -0.018691 -0.005470 0.024162 1.879945 1.638990 0.073920 -0.181528 1.642362 0.112277 2.358484 0.000007 40 H 1.247501 17.268880 10.737053 0.104586 1.206875 0.87411775E+01 0.86460511E+02 1.784125 1.663661 -0.840081 2.482286 0.999111 3.303299 8.848805 0.521516 1.187383 -0.732985 0.029726 0.029605 0.025192 0.048935 0.010524 0.001532 0.011813 0.005810 0.033858 -0.019162 0.000569 0.018593 1.837712 2.001434 0.561158 0.190639 1.973955 0.207835 1.537748 0.000082 41 H 1.790192 9.091762 17.710225 0.110054 0.954639 0.69654359E+01 0.67210788E+02 1.697416 1.618053 -1.272167 2.280307 0.994039 3.780688 11.105220 0.450347 1.409511 -0.680108 -0.020573 -0.019155 -0.040823 0.049565 -0.005792 0.010028 0.009392 0.005833 0.014382 -0.017129 0.003272 0.013857 1.741801 1.503070 0.093205 0.156806 1.680838 0.366633 2.041493 0.000020 42 H 0.484987 10.741050 18.813291 0.120768 0.984465 0.73351639E+01 0.71961709E+02 1.753247 1.674997 -1.476195 2.180958 0.992186 3.944477 11.822940 0.435276 1.434331 -0.674678 -0.030989 0.010261 -0.020014 0.038291 -0.002796 0.015596 -0.001164 0.011500 0.011755 -0.012069 -0.007667 0.019737 1.796036 2.168207 -0.247794 0.222096 1.625557 -0.018840 1.594344 0.000047 43 H 3.231413 7.428379 1.300843 0.128716 1.303160 0.98774125E+01 0.10256453E+03 1.984850 1.849213 -1.496477 2.170188 0.993324 3.805515 11.079120 0.454350 1.298261 -0.703987 0.014328 0.009541 0.029914 0.034513 -0.006791 0.009297 -0.006414 0.001817 0.031547 -0.012232 -0.005935 0.018167 2.022470 1.881509 0.116165 0.286048 1.956157 0.494425 2.229742 0.000015 44 H 4.548983 5.804153 0.291568 0.099846 1.333817 0.10039336E+02 0.10544529E+03 2.071395 1.904467 -1.467730 2.178118 0.992363 4.023188 12.067241 0.430438 1.354794 -0.691407 0.035315 -0.010065 0.029048 0.046822 -0.006501 0.006311 0.005294 0.011408 0.046739 -0.018109 0.000180 0.017929 2.150265 2.786482 -0.357473 0.386495 1.903369 -0.122959 1.760944 -0.000008 45 H 10.502092 10.632480 1.496581 0.111057 1.131028 0.84239780E+01 0.84788250E+02 1.849071 1.735561 -1.549315 2.130681 0.993405 4.023272 11.861496 0.453831 1.340892 -0.692326 -0.010555 -0.012039 -0.028543 0.032727 -0.004794 0.006148 -0.000614 -0.012614 0.023892 -0.013413 0.003023 0.010390 1.893824 1.844763 0.135420 0.233499 1.771656 0.498937 2.065054 0.000142 46 H 9.081479 12.002989 2.615959 0.098572 1.128174 0.80678074E+01 0.80685387E+02 1.886278 1.729260 -1.359059 2.223186 0.993938 4.003543 11.935987 0.440626 1.389941 -0.683123 -0.035516 0.009211 -0.021627 0.042591 -0.015212 0.002143 0.002999 0.003472 0.026129 -0.020132 0.009092 0.011040 1.981655 2.820160 -0.092280 0.255732 1.518463 0.051283 1.606343 0.000030 47 H 12.022999 12.787321 5.252307 0.102066 1.188500 0.86050360E+01 0.87237816E+02 1.937006 1.775601 -1.359477 2.227181 0.993531 3.965442 11.806267 0.439729 1.373944 -0.686819 0.017675 0.022841 0.036201 0.046310 0.001526 -0.001982 0.011786 0.002982 0.005224 -0.012721 0.001042 0.011680 2.027179 1.737486 0.105338 0.270703 1.844972 0.598634 2.499079 0.000023 48 H 13.424377 11.411225 4.090112 0.114072 1.227974 0.91988420E+01 0.95294396E+02 2.005846 1.853512 -1.622657 2.098489 0.991802 4.229178 12.934464 0.422166 1.400519 -0.680182 0.031902 -0.000440 0.010609 0.033623 0.005942 0.003917 -0.001306 0.011907 -0.013741 -0.008359 -0.002971 0.011330 2.079219 2.778165 -0.203935 0.300546 1.626526 0.097349 1.832964 0.000048 49 H 6.663415 5.708705 17.139322 0.085990 1.227764 0.89588034E+01 0.92355727E+02 2.008785 1.830658 -1.665589 2.064836 0.991796 4.396852 13.490415 0.423542 1.402799 -0.678732 -0.000591 0.043491 0.011064 0.044880 0.006471 0.008434 0.000938 -0.009633 -0.027275 -0.014495 0.000804 0.013690 2.126579 1.784645 -0.443088 0.004688 2.922222 0.196121 1.672869 -0.000001 50 H 8.529171 4.648746 18.207726 0.133178 1.163537 0.89943208E+01 0.92236440E+02 1.922536 1.829105 -1.429284 2.215047 0.992651 3.850141 11.544379 0.428185 1.394890 -0.683945 0.022353 0.023286 0.021697 0.038893 0.010854 0.001897 0.010726 -0.007817 -0.031609 -0.015767 -0.004304 0.020071 1.952466 1.949887 0.172975 0.378240 2.011956 0.216044 1.895555 -0.000001 51 H 7.461651 21.880426 16.566380 0.131327 1.258389 0.98229695E+01 0.10069664E+03 1.881784 1.805410 -1.094143 2.371120 0.997663 3.434375 9.569210 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0.71961638E+02 1.753246 1.674996 -1.476196 2.180958 0.992186 3.944476 11.822936 0.435276 1.434331 -0.674678 -0.030990 -0.010260 0.020014 0.038291 0.002796 -0.015596 -0.001164 0.011500 0.011755 -0.012069 -0.007667 0.019737 1.796035 2.168205 0.247793 -0.222096 1.625556 -0.018839 1.594344 0.000047 55 H 3.231413 4.751655 8.893852 0.128716 1.303162 0.98774221E+01 0.10256465E+03 1.984850 1.849213 -1.496476 2.170188 0.993324 3.805516 11.079121 0.454350 1.298260 -0.703987 0.014327 -0.009541 -0.029915 0.034513 0.006791 -0.009297 -0.006414 0.001817 0.031547 -0.012232 -0.005935 0.018167 2.022470 1.881510 -0.116166 -0.286050 1.956157 0.494425 2.229743 0.000015 56 H 4.548983 6.375881 9.903127 0.099851 1.333764 0.10038826E+02 0.10543852E+03 2.071341 1.904421 -1.467659 2.178159 0.992364 4.023049 12.066716 0.430443 1.354798 -0.691407 0.035318 0.010068 -0.029046 0.046823 0.006505 -0.006309 0.005296 0.011410 0.046728 -0.018111 0.000186 0.017925 2.150208 2.786404 0.357449 -0.386484 1.903314 -0.122957 1.760906 -0.000008 57 H 10.502092 1.547554 8.698114 0.111056 1.131027 0.84239742E+01 0.84788202E+02 1.849071 1.735561 -1.549314 2.130681 0.993405 4.023272 11.861495 0.453831 1.340892 -0.692326 -0.010555 0.012039 0.028543 0.032727 0.004794 -0.006148 -0.000614 -0.012614 0.023892 -0.013413 0.003023 0.010391 1.893823 1.844763 -0.135420 -0.233498 1.771655 0.498936 2.065053 0.000142 58 H 9.081479 20.890046 7.578737 0.098572 1.128175 0.80678234E+01 0.80685588E+02 1.886280 1.729262 -1.359061 2.223185 0.993938 4.003548 11.936006 0.440626 1.389941 -0.683123 -0.035516 -0.009211 0.021627 0.042591 0.015212 -0.002143 0.002999 0.003472 0.026130 -0.020132 0.009092 0.011040 1.981657 2.820162 0.092279 -0.255732 1.518464 0.051283 1.606344 0.000030 59 H 12.022999 20.105714 4.942388 0.102062 1.188556 0.86055058E+01 0.87243809E+02 1.937068 1.775649 -1.359506 2.227161 0.993531 3.965540 11.806659 0.439723 1.373944 -0.686818 0.017674 -0.022841 -0.036200 0.046309 -0.001524 0.001983 0.011786 0.002979 0.005222 -0.012720 0.001041 0.011680 2.027249 1.737542 -0.105347 -0.270726 1.845028 0.598669 2.499175 0.000024 60 H 13.424377 21.481810 6.104584 0.114082 1.227732 0.91966214E+01 0.95265538E+02 2.005590 1.853296 -1.622445 2.098606 0.991803 4.228727 12.932641 0.422188 1.400531 -0.680181 0.031902 0.000440 -0.010613 0.033623 -0.005941 -0.003916 -0.001305 0.011906 -0.013719 -0.008356 -0.002970 0.011326 2.078943 2.777740 0.203893 -0.300487 1.626343 0.097329 1.832746 0.000048 61 H 6.663415 10.118398 13.444764 0.085989 1.227791 0.89590269E+01 0.92358705E+02 2.008821 1.830684 -1.665652 2.064806 0.991795 4.396924 13.490732 0.423537 1.402805 -0.678730 -0.000590 -0.043491 -0.011066 0.044881 -0.006472 -0.008436 0.000938 -0.009634 -0.027264 -0.014494 0.000804 0.013690 2.126620 1.784672 0.443104 -0.004685 2.922290 0.196129 1.672899 -0.000002 62 H 8.529171 11.178357 12.376360 0.133179 1.163484 0.89938302E+01 0.92230173E+02 1.922479 1.829057 -1.429256 2.215063 0.992650 3.850082 11.544133 0.428190 1.394893 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0.67210877E+02 1.697417 1.618054 -1.272168 2.280306 0.994039 3.780689 11.105224 0.450347 1.409510 -0.680108 -0.020573 0.043558 0.011668 0.049565 -0.008852 0.007467 0.007058 -0.007216 -0.024768 -0.017129 0.003272 0.013857 1.741801 1.503070 -0.170767 -0.064139 2.157408 0.281389 1.564926 0.000020 66 H 7.354487 3.949463 13.128729 0.120768 0.984464 0.73351631E+01 0.71961703E+02 1.753247 1.674997 -1.476196 2.180958 0.992186 3.944477 11.822942 0.435276 1.434331 -0.674678 -0.030989 0.017895 -0.013624 0.038291 -0.014860 0.005499 -0.003107 0.000637 -0.020836 -0.012069 -0.007667 0.019737 1.796036 2.168206 -0.174996 0.283028 1.588782 -0.012261 1.631120 0.000047 67 H 10.100913 21.771588 13.306117 0.128716 1.303163 0.98774358E+01 0.10256484E+03 1.984853 1.849216 -1.496480 2.170187 0.993324 3.805521 11.079145 0.454349 1.298261 -0.703987 0.014327 -0.031127 -0.004125 0.034513 -0.007956 0.008322 -0.008907 -0.012124 -0.010278 -0.012232 -0.005935 0.018167 2.022473 1.881513 -0.302035 -0.063984 2.392657 0.416348 1.793248 0.000015 68 H 11.418483 23.051082 14.727257 0.099851 1.333764 0.10038831E+02 0.10543859E+03 2.071342 1.904422 -1.467660 2.178159 0.992364 4.023050 12.066720 0.430443 1.354798 -0.691407 0.035318 -0.026820 0.015025 0.046823 -0.005065 0.007514 -0.000070 -0.018593 -0.043284 -0.018111 0.000187 0.017925 2.150208 2.786404 -0.317507 0.419915 1.722698 -0.090649 1.941523 -0.000007 69 H 3.632592 21.014741 10.186540 0.111056 1.131027 0.84239717E+01 0.84788168E+02 1.849070 1.735560 -1.549315 2.130681 0.993405 4.023271 11.861490 0.453831 1.340892 -0.692326 -0.010555 0.030217 0.006825 0.032727 -0.005208 0.005802 -0.001554 -0.017865 0.008138 -0.013413 0.003023 0.010390 1.893823 1.844762 -0.253695 -0.092191 2.228913 0.417146 1.607795 0.000142 70 H 2.211979 19.671538 9.034539 0.098572 1.128171 0.80677886E+01 0.80685152E+02 1.886276 1.729258 -1.359056 2.223188 0.993938 4.003538 11.935969 0.440626 1.389941 -0.683123 -0.035516 0.019668 -0.012876 0.042591 0.000569 0.015352 0.000247 -0.011910 -0.020014 -0.020132 0.009092 0.011040 1.981652 2.820155 -0.235487 0.135866 1.621393 0.032871 1.503409 0.000030 71 H 5.153499 16.938277 8.726659 0.102066 1.188499 0.86050247E+01 0.87237678E+02 1.937006 1.775600 -1.359477 2.227181 0.993531 3.965440 11.806262 0.439729 1.373945 -0.686818 0.017675 -0.039657 -0.016110 0.046310 0.001682 -0.001851 0.010344 -0.005080 -0.018961 -0.012721 0.001042 0.011680 2.027178 1.737485 -0.285022 -0.056028 2.686315 0.448142 1.657734 0.000023 72 H 6.554877 18.324612 9.876621 0.114072 1.227972 0.91988201E+01 0.95294121E+02 2.005845 1.853510 -1.622657 2.098490 0.991802 4.229175 12.934455 0.422166 1.400520 -0.680182 0.031902 -0.010365 0.002301 0.033623 -0.004902 -0.005159 -0.001066 0.013249 -0.009717 -0.008359 -0.002971 0.011330 2.079217 2.778164 -0.259942 0.253668 1.860308 0.055531 1.599179 0.000047 73 H 13.532915 6.483355 17.787705 0.085990 1.227789 0.89590084E+01 0.92358469E+02 2.008819 1.830683 -1.665652 2.064806 0.991795 4.396920 13.490718 0.423538 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9.346719 9.803565 -2.637745 -0.121970 9.287753 2.964288 8.948838 0.001176 226 C 12.446160 13.904516 1.215208 -0.158039 33.076343 0.48878778E+03 0.11954710E+05 9.268623 7.605820 -0.415327 1.840210 0.997650 31.143475 94.425614 0.564267 0.443816 -1.036714 -0.010858 0.003118 0.002457 0.011561 0.017841 0.007832 -0.018345 0.001363 -0.009086 -0.029829 0.007417 0.022412 10.531785 10.183381 -3.167170 -0.394297 10.988408 4.171662 10.423565 -0.000763 227 C 12.005138 13.400320 0.040779 0.066758 34.350040 0.40341771E+03 0.93444485E+04 9.438161 6.849225 -0.301089 1.920749 0.999125 26.930849 77.819131 0.606385 0.436073 -1.047969 -0.013699 0.011137 0.011909 0.021296 -0.000714 -0.004823 -0.005012 -0.009979 -0.017969 -0.010373 0.000716 0.009658 11.769875 13.108515 -5.389595 -1.181675 11.778857 4.764064 10.422254 0.000737 228 C 10.789237 17.350998 19.869462 -0.136630 32.377934 0.43229691E+03 0.10242373E+05 9.092147 7.113748 -0.207318 1.922616 0.997839 29.744280 88.451414 0.588900 0.438981 -1.040672 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0.79823640E+04 9.335557 6.556439 -0.332859 1.914701 0.999005 25.531937 73.288874 0.599672 0.454166 -1.034796 -0.003706 0.004920 0.013349 0.014702 0.033752 -0.020097 -0.037746 -0.073161 -0.042639 -0.044626 -0.032128 0.076754 12.208088 14.135864 -6.375770 -3.823383 11.554797 5.687981 10.933602 -0.002137 232 C 1.626698 13.528968 17.724498 0.064427 36.255631 0.38229495E+03 0.87095013E+04 9.677221 6.602086 -0.199017 1.957966 0.999257 26.278479 74.537737 0.628805 0.427558 -1.056463 0.012904 0.000640 -0.015020 0.019812 0.010052 0.002963 -0.016017 -0.032796 -0.009012 -0.021567 -0.006339 0.027906 12.629748 15.478102 -5.596635 -3.121717 10.919490 5.755668 11.491652 0.001382 233 C 2.931903 13.300477 18.126169 -0.149631 35.082794 0.45300340E+03 0.10858329E+05 9.586799 7.286837 -0.337399 1.869064 0.998318 30.417548 90.955110 0.581349 0.439550 -1.040423 -0.012393 -0.005363 -0.015235 0.020358 0.014379 0.007523 -0.040286 -0.056840 0.036254 -0.045273 -0.012948 0.058221 11.432004 16.001505 -3.969265 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4.426706 1.336386 2.352936 0.241561 35.927671 0.38953608E+03 0.90513379E+04 10.325498 7.073255 -0.610263 1.822403 0.997551 26.994663 81.223027 0.547292 0.481640 -1.010159 -0.011908 -0.000704 0.009124 0.015018 0.040987 -0.039601 -0.042266 0.018327 -0.057876 -0.053675 -0.030056 0.083731 14.318270 17.069325 -7.633588 8.601934 12.296444 -4.810601 13.589040 0.000002 243 C 11.656168 18.020639 8.304599 0.063983 28.280388 0.42517509E+03 0.10030899E+05 8.423862 7.164541 -0.286990 1.914456 0.996497 28.227707 83.736309 0.573448 0.452731 -1.032781 -0.031176 -0.010673 0.022706 0.040018 -0.014057 -0.009340 -0.017968 0.004123 -0.003737 -0.028240 0.010254 0.017987 9.346712 9.803566 2.637741 0.121964 9.287745 2.964279 8.948824 0.001176 244 C 12.446160 18.988519 8.979488 -0.158038 33.076314 0.48878755E+03 0.11954703E+05 9.268618 7.605819 -0.415327 1.840210 0.997650 31.143460 94.425554 0.564267 0.443816 -1.036714 -0.010857 -0.003119 -0.002457 0.011561 -0.017841 -0.007833 -0.018345 0.001363 -0.009086 -0.029829 0.007417 0.022412 10.531777 10.183380 3.167166 0.394292 10.988403 4.171655 10.423547 -0.000763 245 C 12.005138 19.492715 10.153917 0.066758 34.350021 0.40341746E+03 0.93444408E+04 9.438156 6.849222 -0.301086 1.920750 0.999125 26.930842 77.819091 0.606385 0.436073 -1.047969 -0.013699 -0.011137 -0.011908 0.021296 0.000715 0.004823 -0.005012 -0.009979 -0.017969 -0.010373 0.000716 0.009658 11.769868 13.108512 5.389598 1.181673 11.778856 4.764057 10.422235 0.000737 246 C 10.789237 19.189105 10.714625 -0.136630 32.377941 0.43229717E+03 0.10242380E+05 9.092149 7.113750 -0.207317 1.922617 0.997839 29.744271 88.451374 0.588900 0.438981 -1.040672 -0.000501 -0.001955 -0.002067 0.002889 -0.019780 0.002542 -0.048617 -0.018380 0.030785 -0.046875 -0.012295 0.059170 10.385460 12.641025 4.141823 -0.271605 10.290218 2.951292 8.225137 -0.000893 247 C 9.992375 18.241429 10.094787 0.092509 27.303118 0.37179189E+03 0.85076533E+04 8.234875 6.678172 -0.216881 1.944202 0.997888 27.482890 81.083344 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0.064427 36.255631 0.38229512E+03 0.87095059E+04 9.677223 6.602089 -0.199013 1.957967 0.999257 26.278473 74.537718 0.628805 0.427558 -1.056463 0.012905 -0.000641 0.015020 0.019812 -0.010052 -0.002963 -0.016017 -0.032796 -0.009013 -0.021567 -0.006339 0.027906 12.629752 15.478107 5.596638 3.121719 10.919496 5.755671 11.491651 0.001382 251 C 2.931903 2.526626 12.457918 -0.149631 35.082793 0.45300343E+03 0.10858331E+05 9.586802 7.286839 -0.337401 1.869064 0.998318 30.417557 90.955159 0.581348 0.439550 -1.040423 -0.012393 0.005363 0.015235 0.020358 -0.014379 -0.007523 -0.040285 -0.056840 0.036253 -0.045273 -0.012948 0.058221 11.432009 16.001514 3.969270 1.552082 9.077268 3.787660 9.217244 -0.000839 252 C 3.790590 3.341478 13.122612 0.074416 28.904319 0.37201354E+03 0.84952846E+04 8.503389 6.651436 -0.223115 1.942292 0.997431 27.364602 80.074143 0.601428 0.445968 -1.035841 -0.025547 0.020980 0.026931 0.042639 -0.009069 -0.007199 -0.030670 -0.032902 0.067891 -0.035450 -0.010327 0.045777 9.841105 12.486342 2.290543 0.837911 7.817696 3.593294 9.219277 0.001093 253 C 2.027876 3.807012 14.694634 0.076038 29.517266 0.37387612E+03 0.85495754E+04 8.628998 6.669405 -0.162803 1.958478 0.998308 27.439455 80.381921 0.600360 0.446147 -1.035605 0.042552 0.000511 -0.017050 0.045844 -0.033216 0.007852 -0.027030 -0.019581 -0.020080 -0.036158 -0.014240 0.050398 9.953527 11.907198 2.616464 0.608182 7.984030 3.806725 9.969351 0.001065 254 C 1.193919 2.983890 13.995278 -0.135259 35.447738 0.45545834E+03 0.10946621E+05 9.703214 7.326895 -0.360963 1.865724 0.998124 30.390574 91.396868 0.576570 0.442000 -1.037584 0.012242 -0.004966 -0.008556 0.015739 -0.040042 0.014403 -0.042231 -0.042751 -0.044364 -0.045628 -0.028701 0.074328 11.416047 12.238919 3.144885 1.168403 9.790715 5.354208 12.218506 -0.001075 255 C 6.901100 13.339369 6.810057 0.078871 31.009052 0.41494357E+03 0.97443465E+04 8.999842 7.073859 -0.295566 1.908173 0.997771 28.248108 84.004392 0.576750 0.452225 -1.031557 0.022711 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0.11163308E+05 9.094344 7.311056 -0.032730 1.967157 0.998624 29.993254 88.103211 0.592479 0.430840 -1.051528 -0.002673 0.010161 0.013702 0.017267 -0.010840 0.016235 0.016561 -0.037791 0.030641 -0.036024 0.007180 0.028844 10.373833 12.011469 1.948388 -5.403625 9.484146 -0.963876 9.625883 0.000033 259 C 7.533094 11.245074 5.813015 0.069331 25.760728 0.34175227E+03 0.75657618E+04 7.588906 6.170327 0.317319 2.110048 0.999793 26.317410 73.429793 0.662260 0.417769 -1.063288 0.007115 0.040712 0.015861 0.044268 -0.018755 0.011372 0.015432 -0.010767 0.029764 -0.032540 0.010991 0.021549 8.481380 9.548896 1.422934 -3.746672 8.515178 -0.061715 7.380067 0.000056 260 C 4.426706 10.843648 7.841760 0.241563 35.927424 0.38953288E+03 0.90512544E+04 10.325494 7.073252 -0.610250 1.822410 0.997551 26.994627 81.223158 0.547288 0.481643 -1.010156 -0.011908 0.000702 -0.009123 0.015017 -0.040988 0.039602 -0.042267 0.018332 -0.057871 -0.053677 -0.030057 0.083734 14.318272 17.069351 7.633557 -8.601947 12.296395 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8.126558 -0.200888 1.951842 0.997923 28.947624 81.918073 0.604523 0.401071 -1.091381 0.068845 -0.086206 -0.056895 0.124129 0.024804 0.044207 -0.009810 0.057748 0.063120 -0.058248 -0.006748 0.064996 10.235125 11.062934 -2.581167 0.263873 9.117367 2.898379 10.525073 -0.001057 340 N 12.465395 15.531215 18.561278 -0.176915 34.745865 0.46120103E+03 0.10736491E+05 8.733174 6.826354 0.595833 2.207390 0.999760 27.032288 71.356062 0.694409 0.378895 -1.116784 0.209707 -0.076634 0.060180 0.231239 0.033124 -0.132127 0.033413 -0.201751 0.043311 -0.199660 0.089571 0.110089 10.232163 9.134744 -3.373038 -1.633454 11.294435 5.415995 10.267308 0.033622 341 N 13.277370 14.553814 17.930430 -0.157208 34.839870 0.46403493E+03 0.10823751E+05 8.812697 6.892790 0.590165 2.215734 0.999461 26.745713 70.770143 0.683925 0.383946 -1.112605 0.031317 0.114678 0.186267 0.220969 -0.048766 -0.106706 -0.070862 -0.009062 -0.322525 -0.190766 0.081932 0.108834 10.479214 13.745522 -5.111638 -1.507902 9.860802 3.084585 7.831319 0.035489 342 N 1.184302 14.878445 19.641100 -0.171255 35.929625 0.51932997E+03 0.12447061E+05 9.017169 7.320702 0.560559 2.206449 0.998792 27.171028 72.645006 0.660373 0.386984 -1.111507 -0.192399 0.073985 -0.061923 0.215234 0.033234 -0.115061 0.031415 -0.179945 0.084692 -0.178453 0.077430 0.101023 10.566870 9.945696 -3.250945 -1.941516 11.412543 5.307794 10.342370 0.042664 343 N 0.358588 15.855367 20.250743 -0.186317 36.834633 0.53489237E+03 0.12907006E+05 9.139270 7.402461 0.617695 2.216390 0.999377 27.496850 73.615325 0.660739 0.384164 -1.114234 -0.034536 -0.112724 -0.181578 0.216495 -0.052921 -0.089582 -0.072210 0.009382 -0.271832 -0.171013 0.068610 0.102403 10.882495 14.136224 -5.182099 -1.646213 10.999660 3.098495 7.511602 0.043982 344 N 3.356438 11.844229 16.307435 -0.194625 37.595339 0.54844275E+03 0.13405166E+05 9.354125 7.528778 0.022049 2.027493 0.999336 27.900268 76.814798 0.646571 0.387569 -1.104468 -0.070938 0.072892 0.055306 0.115776 0.017068 0.044714 -0.000529 0.035840 0.024921 -0.041775 -0.015922 0.057697 10.818661 13.262579 -2.468190 -0.778181 8.554131 3.926346 10.639273 -0.001225 345 N 7.713075 20.323125 4.215914 -0.207289 35.206320 0.54896030E+03 0.13454411E+05 9.010029 7.627341 -0.093556 1.987038 0.998893 28.319490 78.712301 0.628848 0.397408 -1.094840 -0.094579 0.062924 -0.067365 0.132070 0.034597 -0.014680 0.023310 -0.073406 0.032771 -0.062840 0.010664 0.052176 9.978092 10.191719 -1.868172 3.541940 11.568384 0.507491 8.174172 -0.000124 346 N 3.988432 0.786126 1.198896 -0.141146 37.603308 0.50146805E+03 0.12005988E+05 9.503725 7.284520 0.157839 2.064498 0.999275 27.748821 76.031092 0.644706 0.396817 -1.096117 -0.109090 0.192438 0.041247 0.225021 0.090987 0.038448 -0.120268 0.197971 0.101906 -0.215214 0.095480 0.119733 11.935099 13.626774 -4.361822 7.034720 8.972223 -3.410495 13.206299 -0.000005 347 N 3.981562 2.613125 2.745431 -0.163251 37.572647 0.52898596E+03 0.12802876E+05 9.396860 7.431335 0.192993 2.063356 0.999355 28.300173 77.325875 0.646431 0.391490 -1.102594 -0.100306 -0.076730 -0.202669 0.238796 -0.051348 -0.086775 -0.133567 0.075970 -0.308851 -0.222919 0.100106 0.122813 11.392716 12.389032 -5.688980 4.864499 11.542991 -3.479857 10.246126 -0.000000 348 N 10.392180 17.674378 8.885085 -0.203430 36.840705 0.61747929E+03 0.15598925E+05 9.354711 8.126549 -0.200892 1.951842 0.997923 28.947587 81.917955 0.604523 0.401071 -1.091381 0.068845 0.086205 0.056895 0.124129 -0.024804 -0.044206 -0.009810 0.057747 0.063121 -0.058247 -0.006748 0.064995 10.235111 11.062924 2.581156 -0.263881 9.117355 2.898373 10.525056 -0.001057 349 N 12.465395 21.008889 12.022808 -0.176915 34.745834 0.46120053E+03 0.10736477E+05 8.733173 6.826353 0.595834 2.207391 0.999760 27.032257 71.355981 0.694409 0.378895 -1.116783 0.209707 0.076633 -0.060180 0.231238 -0.033125 0.132128 0.033411 -0.201753 0.043310 -0.199662 0.089574 0.110087 10.232162 9.134743 3.373040 1.633454 11.294442 5.415995 10.267301 0.033621 350 N 13.277370 21.986290 12.653656 -0.157209 34.839863 0.46403477E+03 0.10823747E+05 8.812702 6.892793 0.590165 2.215733 0.999461 26.745695 70.770118 0.683924 0.383947 -1.112605 0.031318 -0.114677 -0.186267 0.220969 0.048764 0.106707 -0.070865 -0.009063 -0.322526 -0.190768 0.081935 0.108833 10.479221 13.745533 5.111641 1.507901 9.860809 3.084586 7.831320 0.035488 351 N 1.184302 21.661659 10.942986 -0.171255 35.929539 0.51932853E+03 0.12447019E+05 9.017160 7.320696 0.560559 2.206450 0.998792 27.170982 72.644878 0.660373 0.386985 -1.111507 -0.192398 -0.073984 0.061923 0.215233 -0.033236 0.115063 0.031413 -0.179947 0.084691 -0.178455 0.077434 0.101022 10.566857 9.945682 3.250938 1.941509 11.412531 5.307785 10.342357 0.042663 352 N 0.358588 20.684737 10.333343 -0.186316 36.834531 0.53489063E+03 0.12906954E+05 9.139260 7.402454 0.617693 2.216391 0.999377 27.496790 73.615153 0.660738 0.384165 -1.114234 -0.034537 0.112723 0.181578 0.216494 0.052919 0.089584 -0.072213 0.009380 -0.271834 -0.171016 0.068614 0.102402 10.882483 14.136206 5.182097 1.646207 10.999653 3.098487 7.511590 0.043981 353 N 3.356438 3.982875 14.276652 -0.194625 37.595416 0.54844373E+03 0.13405197E+05 9.354139 7.528785 0.022049 2.027492 0.999336 27.900292 76.814895 0.646571 0.387569 -1.104468 -0.070938 -0.072892 -0.055306 0.115776 -0.017068 -0.044714 -0.000528 0.035839 0.024919 -0.041775 -0.015922 0.057697 10.818684 13.262611 2.468209 0.778190 8.554159 3.926357 10.639282 -0.001225 354 N 7.713075 12.569909 5.978781 -0.207289 35.206309 0.54896034E+03 0.13454412E+05 9.010027 7.627341 -0.093552 1.987039 0.998893 28.319480 78.712257 0.628848 0.397408 -1.094840 -0.094579 -0.062924 0.067366 0.132071 -0.034597 0.014679 0.023310 -0.073406 0.032771 -0.062839 0.010664 0.052176 9.978092 10.191721 1.868170 -3.541950 11.568370 0.507488 8.174185 -0.000124 355 N 3.988432 11.393908 8.995799 -0.141143 37.603759 0.50147593E+03 0.12006241E+05 9.503854 7.284618 0.157752 2.064473 0.999275 27.748902 76.031859 0.644695 0.396821 -1.096113 -0.109089 -0.192442 -0.041244 0.225023 -0.090993 -0.038445 -0.120270 0.197967 0.101909 -0.215216 0.095478 0.119738 11.935272 13.627032 4.361859 -7.034795 8.972327 -3.410555 13.206458 -0.000006 356 N 3.981562 9.566910 7.449264 -0.163258 37.572796 0.52898923E+03 0.12802975E+05 9.396879 7.431355 0.192934 2.063334 0.999355 28.300268 77.326214 0.646430 0.391490 -1.102594 -0.100306 0.076730 0.202669 0.238796 0.051347 0.086775 -0.133567 0.075968 -0.308858 -0.222920 0.100106 0.122813 11.392724 12.389074 5.688976 -4.864497 11.542971 -3.479803 10.246129 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.191702 The total net atomic charge of the unit cell is -0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 191414 The rms potential error without charges in kcal/mol is= 8.57366 The rms potential error with partial charges in kcal/mol is= 3.58591 The RRMSE value at monopole order= 0.41825 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.58100 The RRMSE value at monopole order with cloud penetration is= 0.41767 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.24023 The RRMSE value at dipole order= 0.14466 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.23377 The RRMSE value at dipole order with cloud penetration= 0.14390 ****************************************************** 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.