200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.863900 0.000000 0.000000 }, { -5.203234 17.927165 0.000000 }, { -2.257993 -3.543009 19.390053 }] Tm -4.517056 13.174512 15.412184 2.120335 Tm -3.044426 7.914805 15.468415 2.116905 Tm -1.105117 4.405849 14.124684 2.111895 Tm 0.539191 -0.751940 14.075433 2.127084 Tm 7.919729 1.209644 3.977869 2.120335 Tm 6.447099 6.469351 3.921638 2.116904 Tm 4.507790 9.978307 5.265369 2.111895 Tm 2.863482 15.136096 5.314620 2.127084 H -0.453892 13.403722 15.376312 0.115299 H 1.806683 13.261501 15.595420 0.116470 H 7.317578 -0.945062 14.119837 0.119308 H 5.077100 -0.804670 14.048093 0.112659 H -4.770149 11.956191 11.073659 0.124708 H 5.747023 11.421398 8.849620 0.118344 H -5.367028 15.329779 7.984824 0.120329 H -5.038590 15.824984 10.140998 0.105078 H -1.265706 9.614548 18.777327 0.113017 H 1.855622 13.817792 1.425169 0.128177 H 1.591544 17.599919 0.211352 0.111163 H -1.677217 13.391467 17.641070 0.108867 H 4.535206 7.718410 13.623451 0.117189 H 2.447308 6.755197 13.547830 0.112462 H 0.862022 9.885101 15.432543 0.123057 H 2.926124 10.846981 15.554701 0.113043 H 5.930309 2.128216 15.195985 0.123509 H 3.804179 1.213101 15.308447 0.118882 H 2.227984 4.874231 15.492652 0.112299 H 4.365628 5.787999 15.583786 0.107096 H 0.550583 4.024354 17.563510 0.116930 H 1.460209 10.815961 0.065926 0.114669 H -2.291619 5.465853 10.096401 0.110649 H -4.444392 8.483506 11.476972 0.123739 H 3.856565 0.980434 4.013741 0.115299 H 1.595990 1.122655 3.794633 0.116470 H -3.914905 15.329218 5.270216 0.119308 H -1.674427 15.188826 5.341960 0.112659 H 8.172822 2.427965 8.316394 0.124708 H -2.344350 2.962758 10.540433 0.118344 H 8.769701 -0.945623 11.405229 0.120329 H 8.441263 -1.440828 9.249055 0.105078 H 4.668379 4.769608 0.612726 0.113017 H 1.547051 0.566364 17.964884 0.128177 H 1.811129 -3.215763 19.178701 0.111163 H 5.079890 0.992689 1.748983 0.108867 H -1.132533 6.665746 5.766602 0.117189 H 0.955365 7.628959 5.842223 0.112462 H 2.540651 4.499055 3.957510 0.123057 H 0.476549 3.537175 3.835352 0.113043 H -2.527636 12.255940 4.194068 0.123509 H -0.401506 13.171055 4.081606 0.118882 H 1.174689 9.509925 3.897401 0.112299 H -0.962955 8.596157 3.806267 0.107096 H 2.852090 10.359802 1.826543 0.116929 H 1.942464 3.568195 19.324127 0.114669 H 5.694292 8.918303 9.293652 0.110649 H -3.016835 5.900650 7.913081 0.123739 C 3.159241 -2.599493 14.559991 0.690549 C 4.677786 -2.677431 14.662758 -0.025107 C 0.074298 14.129596 15.131997 -0.102483 C 1.419658 14.037005 15.256094 -0.102269 C 2.226241 15.118957 14.868293 -0.031506 C 3.713654 15.023029 14.941975 0.686029 C 6.803769 -1.671227 14.395175 -0.095876 C 5.475670 -1.596081 14.327310 -0.105838 C -4.750912 14.276513 12.306867 0.687437 C -4.899367 13.951351 10.848735 -0.024792 C -4.915708 12.631396 10.449300 -0.097950 C -5.146664 12.307969 9.128837 -0.104273 C 5.438645 13.324968 8.223321 -0.036528 C 5.004366 12.988405 6.798153 0.681415 C -5.298058 14.646694 8.613062 -0.112181 C -5.076516 14.930930 9.883110 -0.091285 C -2.359232 10.988777 16.780152 0.699962 C -1.635043 11.426747 18.013359 -0.039986 C -1.184730 10.524213 18.959594 -0.099262 C 1.640250 14.450283 0.779480 -0.090988 C 1.873270 15.761226 0.992771 -0.023327 C 2.390268 16.253395 2.253124 0.697362 C 1.456255 16.693882 0.048475 -0.102012 C -1.413869 12.752116 18.265430 -0.113337 C 5.306991 10.023342 14.705416 0.691939 C 3.959865 9.384547 14.600710 -0.043411 C 3.804734 8.155221 13.999618 -0.114488 C 2.555750 7.581467 13.960838 -0.107772 C 1.456348 8.202623 14.525089 -0.020447 C 0.104999 7.455202 14.426199 0.682525 C 1.602212 9.440473 15.089339 -0.092922 C 2.831307 10.016417 15.145570 -0.102688 C 6.719592 4.690695 15.182411 0.699741 C 5.365998 4.088788 15.386007 -0.027150 C 5.189128 2.683065 15.279362 -0.102615 C 3.913978 2.136683 15.296813 -0.107230 C 2.816630 2.955600 15.298752 -0.043182 C 1.440442 2.396515 15.081583 0.705208 C 2.973360 4.320155 15.434482 -0.113703 C 4.264916 4.868832 15.482957 -0.102060 C -1.219252 5.987593 17.169892 0.687359 C -0.306465 5.699364 18.335234 -0.026938 C 0.554160 4.586377 18.304210 -0.104395 C 2.005490 10.063311 0.034902 -0.105811 C -2.828430 6.634332 12.384427 0.674406 C -3.286727 6.928826 10.968953 -0.014283 C -2.876095 6.172553 9.937402 -0.111429 C -4.150624 7.960631 10.767296 -0.105250 C 0.243432 16.983649 4.830062 0.690549 C 3.928121 -0.865578 4.727295 -0.025107 C 3.328375 0.254560 4.258056 -0.102483 C 1.983015 0.347151 4.133959 -0.102269 C 1.176432 -0.734801 4.521760 -0.031505 C -0.310981 -0.638873 4.448078 0.686029 C -3.401096 16.055383 4.994878 -0.095876 C -2.072997 15.980237 5.062743 -0.105837 C 8.153585 0.107643 7.083186 0.687437 C 8.302040 0.432805 8.541318 -0.024792 C 8.318381 1.752760 8.940753 -0.097950 C -2.314563 2.076187 10.261216 -0.104273 C -2.035972 1.059188 11.166732 -0.036528 C -1.601693 1.395751 12.591900 0.681416 C 8.700731 -0.262538 10.776991 -0.112181 C 8.479189 -0.546774 9.506943 -0.091285 C 5.761905 3.395379 2.609901 0.699962 C 5.037716 2.957409 1.376694 -0.039986 C 4.587403 3.859943 0.430459 -0.099262 C 1.762423 -0.066127 18.610573 -0.090987 C 1.529403 -1.377070 18.397282 -0.023327 C 1.012405 -1.869239 17.136929 0.697363 C 1.946418 -2.309726 19.341578 -0.102012 C 4.816542 1.632040 1.124623 -0.113337 C -1.904318 4.360814 4.684637 0.691939 C -0.557192 4.999609 4.789343 -0.043411 C -0.402061 6.228935 5.390435 -0.114488 C 0.846923 6.802689 5.429215 -0.107772 C 1.946325 6.181533 4.864964 -0.020447 C 3.297674 6.928954 4.963854 0.682525 C 1.800461 4.943683 4.300714 -0.092922 C 0.571366 4.367739 4.244483 -0.102688 C -3.316919 9.693461 4.207642 0.699741 C -1.963325 10.295368 4.004046 -0.027150 C -1.786455 11.701091 4.110691 -0.102615 C -0.511305 12.247473 4.093240 -0.107230 C 0.586043 11.428556 4.091301 -0.043182 C 1.962231 11.987641 4.308470 0.705208 C 0.429313 10.064001 3.955571 -0.113703 C -0.862243 9.515324 3.907096 -0.102060 C 4.621925 8.396563 2.220161 0.687359 C 3.709138 8.684792 1.054819 -0.026939 C 2.848513 9.797779 1.085843 -0.104393 C 1.397183 4.320845 19.355151 -0.105808 C 6.231103 7.749824 7.005626 0.674406 C 6.689400 7.455330 8.421100 -0.014283 C 6.278768 8.211603 9.452651 -0.111429 C -3.310603 6.423525 8.622757 -0.105250 O -2.648492 14.291176 14.748074 -0.679963 O 2.680328 -1.493584 14.305981 -0.706094 O -6.640550 13.951854 15.339471 -0.706555 O -1.291362 -1.899852 14.616222 -0.690140 O -4.707893 13.349023 13.154212 -0.654689 O -4.645232 15.491945 12.620985 -0.743315 O 5.161860 11.806616 6.456888 -0.677462 O 4.526835 13.909772 6.102050 -0.714413 O -2.833744 11.853444 16.060781 -0.697471 O -2.411385 9.758465 16.547471 -0.697779 O 2.767400 15.386460 3.083018 -0.675098 O 7.688810 -0.460697 2.472232 -0.726687 O -5.532241 11.253421 14.831452 -0.681750 O -4.549254 9.292389 14.594893 -0.712541 O 0.118559 6.301283 14.040337 -0.697218 O -0.854824 8.103058 14.903195 -0.672295 O -4.023966 5.888569 15.337532 -0.732453 O -3.207960 3.912041 14.901256 -0.657316 O 1.346281 1.211856 14.903195 -0.682068 O 0.469639 3.168176 15.116485 -0.732188 O -2.002991 6.948722 17.276537 -0.692700 O -1.161718 5.226486 16.223657 -0.695580 O -3.044088 7.522176 13.245345 -0.672367 O -2.307329 5.511056 12.566693 -0.704184 O 6.051165 0.092980 4.641979 -0.679963 O 0.722345 15.877740 5.084072 -0.706094 O -0.820677 0.432302 4.050582 -0.706555 O 4.694035 16.284008 4.773831 -0.690140 O 8.110566 1.035133 6.235841 -0.654689 O 8.047905 -1.107789 6.769068 -0.743315 O -1.759187 2.577540 12.933165 -0.677462 O -1.124162 0.474384 13.288003 -0.714413 O 6.236417 2.530712 3.329272 -0.697471 O 5.814058 4.625691 2.842582 -0.697779 O 0.635273 -1.002304 16.307035 -0.675098 O 0.917097 -3.082312 16.917821 -0.726687 O 8.934914 3.130735 4.558601 -0.681750 O 7.951927 5.091767 4.795160 -0.712541 O 3.284114 8.082873 5.349716 -0.697218 O 4.257497 6.281098 4.486858 -0.672295 O 7.426639 8.495587 4.052521 -0.732453 O 6.610633 10.472115 4.488797 -0.657316 O 2.056392 13.172300 4.486858 -0.682068 O 2.933034 11.215980 4.273568 -0.732188 O 5.405664 7.435434 2.113516 -0.692700 O 4.564391 9.157670 3.166396 -0.695580 O 6.446761 6.861980 6.144708 -0.672367 O 5.710002 8.873100 6.823360 -0.704184 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 Tm -4.517056 13.174512 15.412184 2.120335 103.990990 0.18234456E+04 0.54318719E+05 14.668332 11.446805 2.101011 2.475960 0.999793 64.334357 139.894039 0.763031 0.269468 -1.340103 0.001863 -0.029790 -0.000737 0.029857 0.027508 -0.077235 0.005784 0.147049 0.278282 -0.126933 -0.017346 0.144279 18.324643 18.926508 0.490963 4.172596 21.059475 0.889863 14.987944 -0.000002 2 Tm -3.044426 7.914805 15.468415 2.116905 103.997826 0.18192899E+04 0.54188568E+05 14.680556 11.437062 2.089537 2.471278 0.999792 64.417783 140.274679 0.762679 0.269624 -1.339302 -0.005557 0.040816 0.001110 0.041207 0.074830 -0.063851 -0.044916 0.091852 0.193374 -0.120455 -0.017472 0.137927 18.316225 19.171204 -0.549523 3.934336 20.939691 1.887726 14.837782 -0.000002 3 Tm -1.105117 4.405849 14.124684 2.111895 105.798550 0.18648411E+04 0.55871723E+05 14.846426 11.587529 2.131978 2.479284 0.999817 64.627287 140.994685 0.757155 0.270005 -1.339263 0.006322 -0.021796 0.002956 0.022887 0.049633 -0.050371 -0.031880 0.105647 0.363454 -0.133591 -0.013396 0.146987 18.488193 18.928128 -0.516071 4.548038 20.223606 2.246521 16.312845 -0.000002 4 Tm 0.539191 -0.751940 14.075433 2.127084 104.154819 0.17850522E+04 0.52923212E+05 14.686809 11.312697 2.063665 2.466387 0.999801 64.184032 139.497366 0.768419 0.268852 -1.340101 -0.019501 0.019758 0.004208 0.028078 0.038612 -0.082017 0.011920 0.150881 0.203065 -0.124579 -0.014180 0.138758 18.424002 18.456545 -0.258486 4.687360 20.724855 1.530781 16.090604 -0.000002 5 Tm 7.919729 1.209644 3.977869 2.120335 103.990988 0.18234456E+04 0.54318718E+05 14.668332 11.446804 2.101011 2.475960 0.999793 64.334358 139.894040 0.763031 0.269468 -1.340103 -0.001863 0.029790 0.000737 0.029857 0.027508 -0.077235 0.005784 0.147049 0.278282 -0.126933 -0.017346 0.144279 18.324642 18.926508 0.490962 4.172596 21.059473 0.889862 14.987945 -0.000002 6 Tm 6.447099 6.469351 3.921638 2.116904 103.997831 0.18192901E+04 0.54188572E+05 14.680556 11.437062 2.089537 2.471278 0.999792 64.417784 140.274683 0.762679 0.269624 -1.339302 0.005557 -0.040815 -0.001110 0.041207 0.074830 -0.063851 -0.044916 0.091852 0.193374 -0.120455 -0.017472 0.137927 18.316226 19.171204 -0.549522 3.934336 20.939692 1.887726 14.837782 -0.000003 7 Tm 4.507790 9.978307 5.265369 2.111895 105.798568 0.18648414E+04 0.55871733E+05 14.846428 11.587529 2.131978 2.479284 0.999817 64.627288 140.994691 0.757155 0.270005 -1.339263 -0.006322 0.021796 -0.002956 0.022887 0.049633 -0.050371 -0.031880 0.105647 0.363454 -0.133591 -0.013396 0.146987 18.488196 18.928131 -0.516070 4.548039 20.223610 2.246522 16.312847 -0.000002 8 Tm 2.863482 15.136096 5.314620 2.127084 104.154819 0.17850522E+04 0.52923212E+05 14.686808 11.312696 2.063665 2.466387 0.999801 64.184033 139.497367 0.768419 0.268852 -1.340101 0.019501 -0.019758 -0.004208 0.028078 0.038612 -0.082017 0.011920 0.150881 0.203065 -0.124579 -0.014180 0.138758 18.424001 18.456544 -0.258486 4.687359 20.724856 1.530781 16.090604 -0.000002 9 H -0.453892 13.403722 15.376312 0.115299 1.045209 0.73404597E+01 0.70511816E+02 1.696130 1.578477 -0.981658 2.415693 0.997632 3.449691 9.545216 0.500937 1.272872 -0.710059 -0.021894 -0.031885 0.008021 0.039501 0.003774 0.000456 -0.007113 -0.012781 -0.036945 -0.014352 -0.000896 0.015248 1.759765 1.878034 0.420753 -0.208331 1.939404 -0.283909 1.461857 0.000000 10 H 1.806683 13.261501 15.595420 0.116470 1.063840 0.75716790E+01 0.72903894E+02 1.685591 1.581642 -0.859310 2.473583 0.999227 3.349047 9.115264 0.513443 1.238954 -0.718744 0.014142 -0.032786 0.013804 0.038281 0.000688 0.001412 -0.011348 -0.010738 -0.032869 -0.015944 0.000262 0.015681 1.725425 1.702391 -0.339925 0.084942 2.080035 -0.266358 1.393849 0.000001 11 H 7.317578 -0.945062 14.119837 0.119308 0.985729 0.68002578E+01 0.64021804E+02 1.627869 1.517164 -0.833040 2.489087 0.999290 3.330372 9.092933 0.512545 1.269320 -0.711270 0.021076 0.032419 -0.011755 0.040415 0.003382 -0.001090 -0.009975 -0.011977 -0.036272 -0.015681 -0.000714 0.016396 1.685085 1.819075 0.397665 -0.216880 1.844773 -0.261721 1.391407 0.000001 12 H 5.077100 -0.804670 14.048093 0.112659 1.159475 0.83781381E+01 0.82383438E+02 1.760989 1.645647 -0.862275 2.468062 0.999076 3.366204 9.130534 0.513874 1.212153 -0.725777 -0.013718 0.032650 -0.009507 0.036669 0.001061 0.000303 -0.008333 -0.011549 -0.035264 -0.014444 0.000069 0.014375 1.803994 1.800601 -0.389522 0.071834 2.195094 -0.208635 1.416288 0.000001 13 H -4.770149 11.956191 11.073659 0.124708 1.017165 0.71210642E+01 0.67219224E+02 1.612168 1.516572 -0.823098 2.497823 0.999624 3.180736 8.447091 0.535729 1.211190 -0.726077 0.005812 -0.029835 0.026784 0.040513 -0.001821 0.003039 -0.006865 -0.026165 0.005119 -0.014517 -0.001400 0.015917 1.648686 1.250830 -0.103783 0.110464 1.828707 -0.373222 1.866523 0.000001 14 H 5.747023 11.421398 8.849620 0.118344 1.069938 0.74279320E+01 0.71557517E+02 1.717912 1.583857 -1.064248 2.377003 0.996891 3.485855 9.656436 0.502023 1.266471 -0.711016 0.008216 -0.036157 -0.011721 0.038887 -0.004287 -0.000075 -0.000915 -0.023342 0.003773 -0.013066 0.001187 0.011879 1.781836 1.286394 -0.077323 0.025611 2.424214 0.314535 1.634901 0.000001 15 H -5.367028 15.329779 7.984824 0.120329 1.117475 0.80243290E+01 0.79032963E+02 1.798537 1.671543 -1.022080 2.402344 0.997074 3.508461 9.918323 0.476265 1.305743 -0.703617 0.003224 0.030902 -0.023556 0.038990 0.001897 -0.000507 -0.005230 -0.035742 0.010555 -0.019733 0.001631 0.018102 1.864265 1.413817 -0.095156 0.064728 1.975208 -0.483447 2.203769 0.000001 16 H -5.038590 15.824984 10.140998 0.105078 1.283667 0.97042622E+01 0.99024865E+02 1.880957 1.768703 -1.097390 2.349891 0.996379 3.566506 9.864754 0.496530 1.208868 -0.726043 0.001843 0.035070 0.005789 0.035592 0.004410 -0.000803 -0.005658 -0.023764 0.001839 -0.012984 -0.001701 0.014685 1.915706 1.473033 -0.083186 0.043364 2.443452 0.349637 1.830632 0.000001 17 H -1.265706 9.614548 18.777327 0.113017 1.069748 0.75031929E+01 0.72618542E+02 1.732616 1.602821 -1.066233 2.372877 0.996860 3.535962 9.886117 0.492890 1.283970 -0.707082 -0.000187 -0.038165 -0.009644 0.039365 -0.001208 0.003574 -0.001186 -0.023154 0.001085 -0.012763 0.001130 0.011634 1.805012 1.338436 0.019964 0.079408 2.503511 0.209073 1.573090 0.000000 18 H 1.855622 13.817792 1.425169 0.128177 0.969669 0.66982718E+01 0.62857208E+02 1.619179 1.514392 -0.793423 2.515652 0.999697 3.248269 8.869739 0.508357 1.283941 -0.708860 0.008908 -0.026918 0.029652 0.041027 -0.002342 0.005768 -0.008657 -0.024017 0.003637 -0.014731 -0.002446 0.017177 1.671568 1.296476 -0.112364 0.173224 1.839538 -0.408462 1.878691 0.000000 19 H 1.591544 17.599919 0.211352 0.111163 1.229865 0.93206236E+01 0.94453191E+02 1.846919 1.748092 -1.208342 2.302191 0.995652 3.574156 9.953701 0.491609 1.229461 -0.720708 0.005622 0.037000 0.004248 0.037665 0.004856 0.003942 -0.006239 -0.020415 -0.006476 -0.013009 -0.001163 0.014172 1.889147 1.503439 0.015993 0.086564 2.460463 0.226891 1.703540 0.000000 20 H -1.677217 13.391467 17.641070 0.108867 1.091705 0.78845756E+01 0.78104428E+02 1.825003 1.695661 -1.284504 2.268035 0.993437 3.826410 11.213781 0.452145 1.367511 -0.688514 -0.006613 0.028679 -0.025088 0.038674 -0.000648 0.004151 -0.005917 -0.032407 0.005089 -0.017941 0.000254 0.017687 1.902488 1.537949 -0.213266 0.207537 2.032422 -0.448303 2.137093 0.000000 21 H 4.535206 7.718410 13.623451 0.117189 1.096604 0.78642426E+01 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11.117332 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000087 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= 262920 The rms potential error without charges in kcal/mol is= 5.44562 The rms potential error with partial charges in kcal/mol is= 2.07795 The RRMSE value at monopole order= 0.38158 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.07223 The RRMSE value at monopole order with cloud penetration is= 0.38053 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57373 The RRMSE value at dipole order= 0.10536 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56243 The RRMSE value at dipole order with cloud penetration= 0.10328 ****************************************************** 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.