30 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.036800 0.000000 0.000000 }, { 0.000000 8.216000 0.000000 }, { -3.518441 -3.390694 9.282110 }] Co -1.759221 -1.695347 4.641055 1.024610 Co 1.759180 2.412653 4.641055 1.023423 H -2.441803 -2.628126 7.486950 0.131739 H 2.554320 3.999921 8.595234 0.110927 H 1.076622 3.345432 1.795160 0.130828 H 6.072755 4.933385 0.686876 0.110237 H 5.960162 7.453432 1.795160 0.131739 H 0.964039 0.825385 0.686876 0.110927 H 2.441737 1.479874 7.486950 0.130828 H -2.554396 -0.108079 8.595234 0.110236 C 3.402266 4.484875 6.166477 0.673031 C 3.864577 4.985824 7.488249 -0.254076 C 3.306554 4.593760 8.630135 -0.021555 C -0.116121 4.448431 3.115633 0.676600 C 0.346203 3.947482 1.793861 -0.252619 C -0.211811 4.339546 0.651975 -0.021629 C 0.116093 0.340431 3.115633 0.673031 C -0.346218 -0.160518 1.793861 -0.254076 C 0.211805 0.231546 0.651975 -0.021556 C 3.634480 0.376875 6.166477 0.676601 C 3.172156 0.877824 7.488249 -0.252620 C -3.306630 0.485760 8.630135 -0.021629 O 3.976966 4.924277 5.125767 -0.591581 O 2.471367 3.642336 6.146428 -0.560328 O 0.458570 4.009029 4.156343 -0.593613 O -1.047019 5.290970 3.135682 -0.561976 O -0.458607 -0.098971 4.156343 -0.591581 O 1.046992 1.182970 3.135682 -0.560328 O 3.059789 0.816277 5.125767 -0.593613 O 4.565378 -0.465664 6.146428 -0.561976 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 Co -1.759221 -1.695347 4.641055 1.024610 114.913056 0.20305637E+04 0.64958854E+05 17.980072 13.782667 0.706113 2.097248 0.998378 44.290925 115.383678 0.545762 0.350817 -1.200081 0.000000 -0.000000 -0.000000 0.000000 0.100857 0.064135 0.105106 -0.075087 -0.010731 -0.107392 -0.080848 0.188239 22.070287 22.092649 1.114657 -10.968870 24.666065 1.309207 19.452147 2.824040 2 Co 1.759180 2.412653 4.641055 1.023423 115.054827 0.20336000E+04 0.65083726E+05 17.998357 13.796504 0.703292 2.096164 0.998340 44.305508 115.466170 0.545250 0.350997 -1.199863 -0.000000 0.000000 -0.000000 0.000000 -0.100727 -0.064230 0.105477 -0.077161 -0.011339 -0.107373 -0.081404 0.188777 22.092565 22.116362 -1.119232 10.981114 24.689624 1.308868 19.471709 2.822939 3 H -2.441803 -2.628126 7.486950 0.131739 1.261578 0.99202859E+01 0.10241502E+03 1.897396 1.815799 -1.425197 2.205286 0.993400 3.683963 10.456832 0.476019 1.246358 -0.716109 0.026220 0.020653 0.006151 0.033940 0.009620 0.006442 0.005326 0.015410 -0.000961 -0.012585 -0.003860 0.016445 1.925284 1.945682 0.451212 -0.098693 2.067359 -0.083380 1.762812 -0.000409 4 H 2.554320 3.999921 8.595234 0.110927 1.195333 0.93822074E+01 0.94931151E+02 1.798859 1.741956 -1.000590 2.402173 0.997241 3.495283 9.625916 0.499116 1.212832 -0.725472 -0.032866 -0.022731 -0.001787 0.040001 0.011813 -0.004109 -0.001711 0.011139 -0.007982 -0.011798 -0.003656 0.015454 1.806286 1.824899 0.396372 0.026549 1.886064 0.036671 1.707894 0.000137 5 H 1.076622 3.345432 1.795160 0.130828 1.274133 0.10045194E+02 0.10405910E+03 1.912403 1.829080 -1.459458 2.190260 0.993293 3.701289 10.533754 0.473419 1.248931 -0.715536 0.026455 -0.020821 -0.006313 0.034252 -0.009403 -0.006545 0.005484 0.015465 -0.001239 -0.012470 -0.003993 0.016463 1.940878 1.961788 -0.457829 0.100145 2.085003 -0.084733 1.775845 -0.000405 6 H 6.072755 4.933385 0.686876 0.110237 1.193338 0.93612759E+01 0.94650633E+02 1.795596 1.739033 -0.990572 2.406474 0.997311 3.492606 9.609794 0.500041 1.211467 -0.725798 -0.033272 0.023208 0.001781 0.040606 -0.011658 0.004133 -0.001699 0.010863 -0.007475 -0.011688 -0.003513 0.015202 1.802943 1.821491 -0.394967 -0.026373 1.882293 0.036410 1.705046 0.000136 7 H 5.960162 7.453432 1.795160 0.131739 1.261578 0.99202872E+01 0.10241504E+03 1.897397 1.815800 -1.425198 2.205286 0.993400 3.683963 10.456834 0.476018 1.246358 -0.716109 -0.026220 -0.020653 -0.006151 0.033940 0.009620 0.006442 0.005326 0.015410 -0.000961 -0.012585 -0.003860 0.016445 1.925285 1.945682 0.451212 -0.098693 2.067360 -0.083380 1.762812 -0.000409 8 H 0.964039 0.825385 0.686876 0.110927 1.195333 0.93822017E+01 0.94931083E+02 1.798858 1.741956 -1.000589 2.402174 0.997241 3.495282 9.625914 0.499116 1.212833 -0.725472 0.032866 0.022731 0.001787 0.040001 0.011813 -0.004109 -0.001711 0.011139 -0.007982 -0.011798 -0.003656 0.015454 1.806285 1.824899 0.396372 0.026549 1.886064 0.036671 1.707894 0.000137 9 H 2.441737 1.479874 7.486950 0.130828 1.274132 0.10045191E+02 0.10405906E+03 1.912403 1.829080 -1.459459 2.190260 0.993293 3.701289 10.533753 0.473419 1.248930 -0.715536 -0.026455 0.020821 0.006313 0.034252 -0.009403 -0.006545 0.005484 0.015465 -0.001239 -0.012470 -0.003993 0.016463 1.940878 1.961787 -0.457829 0.100145 2.085002 -0.084733 1.775844 -0.000405 10 H -2.554396 -0.108079 8.595234 0.110236 1.193339 0.93612818E+01 0.94650712E+02 1.795597 1.739034 -0.990572 2.406474 0.997310 3.492607 9.609799 0.500041 1.211468 -0.725798 0.033272 -0.023208 -0.001781 0.040606 -0.011658 0.004133 -0.001699 0.010863 -0.007475 -0.011688 -0.003513 0.015202 1.802944 1.821492 -0.394967 -0.026373 1.882295 0.036410 1.705047 0.000136 11 C 3.402266 4.484875 6.166477 0.673031 22.486334 0.23649963E+03 0.48459756E+04 7.466209 5.543669 -0.154770 2.021751 0.999296 21.633001 60.924207 0.613423 0.487299 -1.008222 -0.026032 -0.019290 -0.049590 0.059236 -0.088271 0.001879 -0.009642 0.005178 -0.155569 -0.064867 -0.049761 0.114629 8.682314 7.243150 3.300067 -0.212035 7.708053 0.336424 11.095740 0.000985 12 C 3.864577 4.985824 7.488249 -0.254076 38.969286 0.48942678E+03 0.11849563E+05 9.976238 7.361902 0.051207 1.976629 0.999341 30.995928 90.359962 0.609211 0.415263 -1.065184 0.006342 0.014754 0.008060 0.017968 -0.030110 0.015640 0.002306 0.004231 -0.142854 -0.051889 -0.003077 0.054966 11.879553 7.181974 2.218185 -1.046057 8.116918 0.083694 20.339768 0.003465 13 C 3.306554 4.593760 8.630135 -0.021555 33.952005 0.38857941E+03 0.88819506E+04 9.159108 6.580426 0.110989 2.026635 0.999758 27.712905 78.537289 0.641236 0.417888 -1.063346 0.013220 0.013831 0.023837 0.030565 -0.007001 0.006556 -0.001168 0.008288 -0.055521 -0.019804 0.001341 0.018462 11.124217 6.187663 1.538065 -0.609010 6.807527 0.419314 20.377462 0.000564 14 C -0.116121 4.448431 3.115633 0.676600 22.480817 0.23643146E+03 0.48447609E+04 7.469246 5.545904 -0.169460 2.017110 0.999322 21.627847 60.932656 0.612729 0.487832 -1.007836 -0.025790 0.019861 0.051033 0.060530 0.086841 -0.002021 -0.009358 0.005133 -0.155517 -0.063460 -0.049724 0.113184 8.685947 7.246927 -3.302461 0.209512 7.711625 0.338956 11.099290 0.000960 15 C 0.346203 3.947482 1.793861 -0.252619 38.796860 0.48682670E+03 0.11768996E+05 9.935680 7.332406 0.017115 1.969359 0.999576 30.935822 90.069061 0.611774 0.414143 -1.066079 0.007141 -0.015678 -0.008850 0.019368 0.029430 -0.015438 0.001833 0.004582 -0.144650 -0.052171 -0.002468 0.054639 11.828931 7.162728 -2.217920 1.042116 8.090096 0.081228 20.233969 0.003483 16 C -0.211811 4.339546 0.651975 -0.021629 34.012869 0.38941041E+03 0.89062882E+04 9.173668 6.590678 0.106833 2.025032 0.999751 27.738389 78.650057 0.640225 0.418296 -1.063016 0.012114 -0.013248 -0.024391 0.030285 0.007169 -0.007617 -0.000572 0.008602 -0.054985 -0.020104 0.001274 0.018830 11.142051 6.195689 -1.539013 0.616698 6.815875 0.413008 20.414587 0.000551 17 C 0.116093 0.340431 3.115633 0.673031 22.486327 0.23649955E+03 0.48459734E+04 7.466207 5.543668 -0.154769 2.021752 0.999296 21.632996 60.924186 0.613423 0.487299 -1.008222 0.026032 0.019290 0.049590 0.059236 -0.088271 0.001879 -0.009642 0.005178 -0.155569 -0.064867 -0.049761 0.114629 8.682312 7.243148 3.300065 -0.212035 7.708051 0.336424 11.095737 0.000985 18 C -0.346218 -0.160518 1.793861 -0.254076 38.969283 0.48942675E+03 0.11849562E+05 9.976237 7.361901 0.051206 1.976629 0.999341 30.995928 90.359963 0.609211 0.415263 -1.065184 -0.006342 -0.014753 -0.008060 0.017968 -0.030110 0.015640 0.002306 0.004231 -0.142854 -0.051889 -0.003077 0.054966 11.879552 7.181974 2.218185 -1.046057 8.116918 0.083694 20.339765 0.003465 19 C 0.211805 0.231546 0.651975 -0.021556 33.952033 0.38857978E+03 0.88819616E+04 9.159114 6.580430 0.110988 2.026635 0.999758 27.712918 78.537345 0.641236 0.417888 -1.063346 -0.013220 -0.013831 -0.023837 0.030565 -0.007001 0.006556 -0.001168 0.008288 -0.055521 -0.019804 0.001341 0.018462 11.124225 6.187666 1.538065 -0.609010 6.807531 0.419314 20.377478 0.000564 20 C 3.634480 0.376875 6.166477 0.676601 22.480810 0.23643138E+03 0.48447588E+04 7.469244 5.545903 -0.169460 2.017111 0.999322 21.627842 60.932637 0.612729 0.487832 -1.007836 0.025790 -0.019861 -0.051033 0.060530 0.086841 -0.002021 -0.009358 0.005133 -0.155517 -0.063460 -0.049724 0.113184 8.685946 7.246925 -3.302460 0.209512 7.711624 0.338956 11.099288 0.000960 21 C 3.172156 0.877824 7.488249 -0.252620 38.796873 0.48682689E+03 0.11769002E+05 9.935683 7.332408 0.017114 1.969359 0.999576 30.935828 90.069086 0.611774 0.414143 -1.066079 -0.007141 0.015678 0.008850 0.019368 0.029430 -0.015438 0.001833 0.004582 -0.144650 -0.052171 -0.002468 0.054639 11.828934 7.162730 -2.217920 1.042117 8.090098 0.081227 20.233975 0.003483 22 C -3.306630 0.485760 8.630135 -0.021629 34.012874 0.38941047E+03 0.89062901E+04 9.173669 6.590679 0.106832 2.025032 0.999751 27.738392 78.650075 0.640225 0.418296 -1.063016 -0.012114 0.013248 0.024391 0.030285 0.007169 -0.007617 -0.000572 0.008601 -0.054986 -0.020105 0.001274 0.018830 11.142052 6.195690 -1.539013 0.616699 6.815876 0.413008 20.414590 0.000551 23 O 3.976966 4.924277 5.125767 -0.591581 41.063540 0.58963763E+03 0.14503033E+05 9.440067 7.495439 0.317151 2.121852 0.998878 28.805837 76.546264 0.696935 0.357306 -1.140541 -0.020991 -0.031320 0.013882 0.040178 -0.055172 -0.064199 -0.053696 0.010014 -0.053033 -0.116597 0.047716 0.068881 10.846903 10.322584 3.879745 -4.917947 9.652078 -3.567757 12.566046 0.042549 24 O 2.471367 3.642336 6.146428 -0.560328 38.171137 0.53736725E+03 0.12925913E+05 9.047558 7.179363 0.161509 2.100125 0.996289 27.778990 73.216345 0.707920 0.359693 -1.137609 0.011571 0.045449 0.001501 0.046923 -0.008274 0.021414 -0.006212 0.010513 -0.197709 -0.070343 0.023358 0.046985 10.401184 10.643845 5.181966 2.720298 12.040954 2.201719 8.518754 0.041015 25 O 0.458570 4.009029 4.156343 -0.593613 41.083067 0.59009535E+03 0.14516851E+05 9.441114 7.497202 0.311150 2.120093 0.998837 28.819021 76.583633 0.697025 0.357197 -1.140648 -0.019933 0.030405 -0.011713 0.038197 0.055261 0.063345 -0.053210 0.010055 -0.058005 -0.115924 0.046803 0.069121 10.847202 10.323944 -3.880471 4.917405 9.653693 -3.567544 12.563969 0.042404 26 O -1.047019 5.290970 3.135682 -0.561976 38.203865 0.53791250E+03 0.12942341E+05 9.052347 7.182572 0.166630 2.101447 0.996348 27.794961 73.268406 0.707824 0.359650 -1.137641 0.010248 -0.044878 -0.002392 0.046095 0.009089 -0.022049 -0.006235 0.009015 -0.197147 -0.070422 0.023066 0.047356 10.407079 10.651724 -5.185957 -2.721758 12.046939 2.203097 8.522574 0.041025 27 O -0.458607 -0.098971 4.156343 -0.591581 41.063532 0.58963754E+03 0.14503030E+05 9.440065 7.495438 0.317152 2.121852 0.998878 28.805836 76.546255 0.696935 0.357306 -1.140541 0.020991 0.031320 -0.013882 0.040178 -0.055172 -0.064199 -0.053696 0.010014 -0.053033 -0.116597 0.047716 0.068881 10.846901 10.322583 3.879743 -4.917946 9.652074 -3.567755 12.566045 0.042550 28 O 1.046992 1.182970 3.135682 -0.560328 38.171134 0.53736722E+03 0.12925912E+05 9.047557 7.179362 0.161510 2.100125 0.996289 27.778990 73.216341 0.707920 0.359693 -1.137609 -0.011571 -0.045449 -0.001501 0.046923 -0.008274 0.021414 -0.006212 0.010513 -0.197709 -0.070343 0.023358 0.046985 10.401183 10.643845 5.181966 2.720298 12.040952 2.201718 8.518753 0.041015 29 O 3.059789 0.816277 5.125767 -0.593613 41.083056 0.59009512E+03 0.14516844E+05 9.441112 7.497200 0.311151 2.120093 0.998837 28.819017 76.583618 0.697025 0.357197 -1.140648 0.019933 -0.030405 0.011713 0.038197 0.055261 0.063345 -0.053210 0.010055 -0.058004 -0.115924 0.046803 0.069121 10.847200 10.323941 -3.880471 4.917403 9.653694 -3.567545 12.563967 0.042404 30 O 4.565378 -0.465664 6.146428 -0.561976 38.203862 0.53791247E+03 0.12942340E+05 9.052346 7.182572 0.166631 2.101447 0.996348 27.794961 73.268404 0.707824 0.359650 -1.137641 -0.010248 0.044878 0.002392 0.046095 0.009089 -0.022049 -0.006235 0.009015 -0.197147 -0.070422 0.023066 0.047356 10.407078 10.651721 -5.185956 -2.721757 12.046939 2.203098 8.522574 0.041025 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999897 The total net atomic charge of the unit cell is 0.000001 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= 14470 The rms potential error without charges in kcal/mol is= 3.26939 The rms potential error with partial charges in kcal/mol is= 0.90702 The RRMSE value at monopole order= 0.27743 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88197 The RRMSE value at monopole order with cloud penetration is= 0.26977 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.86715 The RRMSE value at dipole order= 0.26523 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82916 The RRMSE value at dipole order with cloud penetration= 0.25361 ****************************************************** 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.