144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.008000 0.000000 0.000000 }, { 0.000000 12.002000 0.000000 }, { 0.000000 0.000000 19.473000 }] Pr 9.508710 7.909198 12.625904 1.994125 Pr 4.208138 5.726994 16.795073 1.934796 Pr 1.499290 4.092802 2.889404 1.994125 Pr 6.799862 6.275006 7.058573 1.934795 Pr 7.003290 1.908198 12.625904 1.994125 Pr 1.295862 11.727994 16.795073 1.934795 Pr 4.004710 10.093802 2.889404 1.994126 Pr 9.712138 0.274006 7.058573 1.934795 H 7.167309 6.097016 14.733272 0.078554 H 8.461850 9.128721 17.835321 0.167848 H 1.426637 7.220403 14.793638 0.084547 H 10.941952 2.938090 14.575541 0.155995 H 3.840691 5.904984 4.996772 0.078554 H 2.546150 2.873279 8.098821 0.167848 H 9.581363 4.781597 5.057138 0.084547 H 0.066048 9.063910 4.839040 0.155995 H 9.344691 0.096016 14.733272 0.078554 H 8.050150 3.127721 17.835321 0.167848 H 4.077363 1.219403 14.793638 0.084547 H 5.570048 8.939090 14.575541 0.155995 H 1.663309 11.905984 4.996772 0.078554 H 2.957850 8.874279 8.098821 0.167848 H 6.930637 10.782597 5.057138 0.084547 H 5.437952 3.062910 4.839040 0.155995 C 7.403981 6.754726 15.346671 0.257001 C 7.004390 7.806101 17.327075 0.190547 C 8.173440 8.540623 17.175186 -0.158661 C 8.887859 8.368995 16.018490 0.161705 C 10.059110 9.259543 15.662134 0.604868 C 6.089626 8.032939 18.511034 0.555334 C 1.119514 6.343057 14.764429 0.291969 C 1.388109 4.156293 15.329146 0.162431 C 0.228966 3.817836 14.641749 -0.169909 C 10.554470 4.863210 14.069242 0.180085 C 9.240115 4.626771 13.329268 0.594235 C 2.239027 3.083314 16.010701 0.610492 C 3.547878 4.602767 0.346619 0.511192 C 2.202701 5.226871 19.352267 0.537634 C 3.604019 5.247274 5.610171 0.257001 C 4.003610 4.195899 7.590575 0.190547 C 2.834560 3.461377 7.438686 -0.158661 C 2.120141 3.633005 6.281990 0.161705 C 0.948890 2.742457 5.925634 0.604868 C 4.918374 3.969061 8.774534 0.555334 C 9.888486 5.658943 5.027929 0.291969 C 9.619891 7.845707 5.592646 0.162431 C 10.779034 8.184164 4.905249 -0.169909 C 0.453530 7.138790 4.332742 0.180085 C 1.767885 7.375229 3.592769 0.594235 C 8.768973 8.918686 6.274201 0.610492 C 7.460122 7.399233 10.083119 0.511192 C 8.805299 6.775129 9.615767 0.537634 C 9.108019 0.753726 15.346671 0.257001 C 9.507610 1.805101 17.327075 0.190547 C 8.338560 2.539623 17.175186 -0.158661 C 7.624141 2.367995 16.018490 0.161704 C 6.452890 3.258543 15.662134 0.604868 C 10.422374 2.031939 18.511034 0.555334 C 4.384486 0.342057 14.764429 0.291969 C 4.115891 10.157293 15.329146 0.162431 C 5.275034 9.818836 14.641749 -0.169909 C 5.957530 10.864210 14.069242 0.180085 C 7.271885 10.627771 13.329268 0.594235 C 3.264973 9.084314 16.010701 0.610492 C 1.956122 10.603767 0.346619 0.511192 C 3.301299 11.227871 19.352267 0.537634 C 1.899981 11.248274 5.610171 0.257001 C 1.500390 10.196899 7.590575 0.190547 C 2.669440 9.462377 7.438686 -0.158661 C 3.383859 9.634005 6.281990 0.161704 C 4.555110 8.743457 5.925634 0.604868 C 0.585626 9.970061 8.774534 0.555334 C 6.623514 11.659943 5.027929 0.291969 C 6.892109 1.844707 5.592646 0.162431 C 5.732966 2.183164 4.905249 -0.169909 C 5.050470 1.137790 4.332742 0.180085 C 3.736115 1.374229 3.592769 0.594235 C 7.743027 2.917686 6.274201 0.610492 C 9.051878 1.398233 10.083119 0.511192 C 7.706701 0.774129 9.615767 0.537634 N 8.504781 7.471245 15.089628 -0.371460 N 6.618010 6.911952 16.413792 -0.367640 N -0.004403 6.113819 14.080926 -0.384865 N 1.835034 5.430905 15.407038 -0.342436 N 2.503219 4.530755 5.353128 -0.371460 N 4.389990 5.090048 6.677292 -0.367640 N 0.004403 5.888181 4.344426 -0.384865 N 9.172966 6.571095 5.670538 -0.342436 N 8.007219 1.470245 15.089628 -0.371460 N 9.893990 0.910952 16.413792 -0.367640 N 5.508403 0.112819 14.080926 -0.384865 N 3.668966 11.431905 15.407038 -0.342436 N 3.000781 10.531755 5.353128 -0.371460 N 1.114010 11.091048 6.677292 -0.367640 N 5.499597 11.889181 4.344426 -0.384865 N 7.339034 0.570095 5.670538 -0.342436 O 10.515942 9.153925 14.495701 -0.689694 O 10.447693 10.063677 16.548155 -0.577522 O 5.044966 7.304417 18.555822 -0.651502 O 6.430874 8.880280 19.313321 -0.549432 O 8.711731 5.588131 12.719764 -0.604184 O 8.746957 3.467378 13.453896 -0.611776 O 3.296896 3.439773 16.557892 -0.579400 O 1.825126 1.905918 15.926967 -0.658116 O 4.489062 4.573962 18.980333 -0.550433 O 3.588608 4.174296 1.520841 -0.602545 O 2.245632 5.872579 18.273463 -0.589144 O 1.217485 5.057643 0.617294 -0.614638 O 0.492058 2.848075 4.759201 -0.689694 O 0.560307 1.938323 6.811655 -0.577522 O 5.963034 4.697583 8.819322 -0.651502 O 4.577126 3.121720 9.576821 -0.549432 O 2.296269 6.413869 2.983264 -0.604183 O 2.261043 8.534622 3.717396 -0.611776 O 7.711104 8.562227 6.821392 -0.579399 O 9.182874 10.096082 6.190467 -0.658116 O 6.518938 7.428038 9.243833 -0.550433 O 7.419392 7.827704 11.257341 -0.602545 O 8.762368 6.129421 8.536963 -0.589144 O 9.790515 6.944357 10.353794 -0.614638 O 5.996058 3.152925 14.495701 -0.689695 O 6.064307 4.062677 16.548155 -0.577522 O 0.459034 1.303417 18.555822 -0.651502 O 10.081126 2.879280 19.313321 -0.549433 O 7.800269 11.589131 12.719764 -0.604183 O 7.765043 9.468378 13.453896 -0.611776 O 2.207104 9.440773 16.557892 -0.579399 O 3.678874 7.906918 15.926967 -0.658116 O 1.014938 10.574962 18.980333 -0.550433 O 1.915392 10.175296 1.520841 -0.602545 O 3.258368 11.873579 18.273463 -0.589144 O 4.286515 11.058643 0.617294 -0.614638 O 5.011942 8.849075 4.759201 -0.689694 O 4.943693 7.939323 6.811655 -0.577522 O 10.548966 10.698583 8.819322 -0.651502 O 0.926874 9.122720 9.576821 -0.549432 O 3.207731 0.412869 2.983264 -0.604183 O 3.242957 2.533622 3.717396 -0.611776 O 8.800896 2.561227 6.821392 -0.579399 O 7.329126 4.095082 6.190467 -0.658116 O 9.993062 1.427038 9.243833 -0.550433 O 9.092608 1.826704 11.257341 -0.602545 O 7.749632 0.128421 8.536963 -0.589144 O 6.721485 0.943357 10.353794 -0.614638 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 Pr 9.508710 7.909198 12.625904 1.994125 167.551320 0.41417082E+04 0.15301451E+06 19.914252 17.249349 2.696760 2.450831 0.999468 91.323428 228.633560 0.615398 0.269400 -1.326602 -0.010125 0.063856 -0.076045 0.099814 0.112694 -0.155380 -0.044114 0.187724 -0.706657 -0.284490 -0.026609 0.311099 22.656905 15.187145 -2.653647 2.296734 21.713306 3.197273 31.070264 0.000007 2 Pr 4.208138 5.726994 16.795073 1.934796 202.636480 0.50442634E+04 0.19559958E+06 22.613745 19.120183 2.786412 2.457513 0.998858 94.172057 240.836594 0.581190 0.271780 -1.324870 0.001177 0.000993 0.089647 0.089660 -0.144296 -0.008999 -0.000533 -0.158775 0.273931 -0.210561 0.090920 0.119641 26.160170 28.272393 5.201304 -1.783314 31.524791 -0.760214 18.683326 0.000069 3 Pr 1.499290 4.092802 2.889404 1.994125 167.551453 0.41417123E+04 0.15301470E+06 19.914264 17.249359 2.696760 2.450831 0.999468 91.323439 228.633625 0.615397 0.269400 -1.326602 0.010125 -0.063856 -0.076045 0.099814 0.112694 0.155380 0.044114 0.187724 -0.706658 -0.284490 -0.026609 0.311099 22.656920 15.187155 -2.653650 -2.296736 21.713318 -3.197274 31.070286 0.000007 4 Pr 6.799862 6.275006 7.058573 1.934795 202.636595 0.50442670E+04 0.19559975E+06 22.613755 19.120192 2.786411 2.457513 0.998858 94.172071 240.836665 0.581190 0.271780 -1.324870 -0.001177 -0.000993 0.089647 0.089660 -0.144296 0.008999 0.000533 -0.158775 0.273932 -0.210561 0.090920 0.119641 26.160182 28.272410 5.201307 1.783316 31.524803 0.760213 18.683333 0.000065 5 Pr 7.003290 1.908198 12.625904 1.994125 167.551238 0.41417056E+04 0.15301439E+06 19.914244 17.249342 2.696760 2.450831 0.999468 91.323420 228.633514 0.615398 0.269400 -1.326602 0.010125 0.063856 -0.076045 0.099814 -0.112694 0.155380 -0.044114 0.187724 -0.706656 -0.284490 -0.026609 0.311099 22.656896 15.187140 2.653646 -2.296734 21.713297 3.197271 31.070253 0.000010 6 Pr 1.295862 11.727994 16.795073 1.934795 202.636509 0.50442643E+04 0.19559962E+06 22.613747 19.120185 2.786412 2.457513 0.998858 94.172062 240.836616 0.581190 0.271780 -1.324870 -0.001177 0.000993 0.089647 0.089660 0.144296 0.008999 -0.000533 -0.158775 0.273932 -0.210561 0.090920 0.119641 26.160173 28.272397 -5.201306 1.783314 31.524793 -0.760213 18.683328 0.000064 7 Pr 4.004710 10.093802 2.889404 1.994126 167.551200 0.41417046E+04 0.15301434E+06 19.914241 17.249339 2.696760 2.450831 0.999468 91.323417 228.633496 0.615398 0.269400 -1.326602 -0.010125 -0.063856 -0.076045 0.099814 -0.112694 -0.155380 0.044114 0.187724 -0.706656 -0.284490 -0.026609 0.311099 22.656892 15.187137 2.653646 2.296732 21.713292 -3.197270 31.070245 0.000012 8 Pr 9.712138 0.274006 7.058573 1.934795 202.636521 0.50442646E+04 0.19559964E+06 22.613748 19.120186 2.786413 2.457514 0.998858 94.172066 240.836626 0.581190 0.271780 -1.324870 0.001177 -0.000993 0.089647 0.089660 0.144296 -0.008999 0.000533 -0.158775 0.273931 -0.210561 0.090920 0.119641 26.160174 28.272399 -5.201305 -1.783314 31.524793 0.760214 18.683329 0.000065 9 H 7.167309 6.097016 14.733272 0.078554 1.265812 0.92088194E+01 0.94024086E+02 1.963423 1.795885 -1.148202 2.328638 0.995313 3.766018 10.895954 0.456759 1.313361 -0.701484 -0.013730 -0.039982 -0.035466 0.055181 0.005325 0.006922 0.009659 -0.006414 0.003029 -0.009098 -0.006338 0.015436 2.043331 1.637907 0.178421 0.056387 2.430434 0.640100 2.061653 0.000000 10 H 8.461850 9.128721 17.835321 0.167848 0.984801 0.71967532E+01 0.68485736E+02 1.610670 1.553198 -1.188614 2.352327 0.997464 3.160565 8.578937 0.512029 1.257037 -0.715454 0.015551 0.022703 0.030204 0.040860 0.002477 0.010631 0.007814 -0.010210 0.003836 -0.013850 -0.001051 0.014901 1.610128 1.522828 0.222663 0.113115 1.607253 0.313550 1.700303 0.000000 11 H 1.426637 7.220403 14.793638 0.084547 1.255788 0.87332531E+01 0.87906988E+02 1.947424 1.742842 -1.158282 2.328566 0.995665 3.684798 10.551042 0.466538 1.304281 -0.703400 0.016059 0.053110 0.006355 0.055847 0.008787 -0.002613 -0.003288 -0.020010 -0.006416 -0.012417 -0.002887 0.015305 2.059094 1.830446 0.495133 0.122304 2.872707 0.092315 1.474129 0.000000 12 H 10.941952 2.938090 14.575541 0.155995 1.051009 0.77836669E+01 0.76519947E+02 1.756990 1.671147 -1.389603 2.248525 0.993893 3.527292 10.151140 0.463062 1.345478 -0.694360 -0.010458 -0.032690 -0.007738 0.035183 0.006203 -0.002020 0.007479 -0.014311 -0.003867 -0.011312 -0.001759 0.013070 1.784111 1.657996 0.290484 0.098961 2.265907 -0.031870 1.428431 0.000000 13 H 3.840691 5.904984 4.996772 0.078554 1.265812 0.92088155E+01 0.94024041E+02 1.963423 1.795885 -1.148202 2.328638 0.995313 3.766017 10.895953 0.456758 1.313362 -0.701484 0.013730 0.039982 -0.035466 0.055181 0.005325 -0.006922 -0.009659 -0.006414 0.003029 -0.009098 -0.006338 0.015436 2.043332 1.637908 0.178421 -0.056387 2.430434 -0.640100 2.061653 0.000000 14 H 2.546150 2.873279 8.098821 0.167848 0.984802 0.71967570E+01 0.68485787E+02 1.610671 1.553198 -1.188614 2.352327 0.997464 3.160566 8.578943 0.512029 1.257038 -0.715454 -0.015551 -0.022703 0.030204 0.040860 0.002477 -0.010631 -0.007814 -0.010210 0.003836 -0.013850 -0.001051 0.014901 1.610129 1.522829 0.222663 -0.113115 1.607254 -0.313550 1.700304 0.000001 15 H 9.581363 4.781597 5.057138 0.084547 1.255788 0.87332507E+01 0.87906964E+02 1.947425 1.742842 -1.158282 2.328566 0.995665 3.684798 10.551044 0.466538 1.304282 -0.703399 -0.016059 -0.053110 0.006355 0.055847 0.008787 0.002613 0.003288 -0.020010 -0.006416 -0.012417 -0.002887 0.015305 2.059094 1.830446 0.495133 -0.122304 2.872708 -0.092315 1.474129 0.000000 16 H 0.066048 9.063910 4.839040 0.155995 1.051009 0.77836640E+01 0.76519914E+02 1.756990 1.671147 -1.389603 2.248525 0.993893 3.527291 10.151138 0.463062 1.345478 -0.694360 0.010458 0.032690 -0.007738 0.035183 0.006203 0.002020 -0.007479 -0.014311 -0.003867 -0.011312 -0.001758 0.013070 1.784111 1.657995 0.290484 -0.098961 2.265907 0.031869 1.428431 0.000000 17 H 9.344691 0.096016 14.733272 0.078554 1.265811 0.92088100E+01 0.94023971E+02 1.963422 1.795884 -1.148201 2.328639 0.995313 3.766016 10.895949 0.456758 1.313362 -0.701484 0.013730 -0.039982 -0.035466 0.055181 -0.005325 -0.006922 0.009659 -0.006414 0.003029 -0.009098 -0.006338 0.015436 2.043331 1.637907 -0.178421 -0.056387 2.430433 0.640100 2.061653 0.000000 18 H 8.050150 3.127721 17.835321 0.167848 0.984801 0.71967558E+01 0.68485767E+02 1.610670 1.553198 -1.188614 2.352327 0.997464 3.160566 8.578940 0.512029 1.257037 -0.715454 -0.015551 0.022703 0.030204 0.040860 -0.002477 -0.010631 0.007814 -0.010210 0.003836 -0.013850 -0.001051 0.014901 1.610128 1.522829 -0.222663 -0.113115 1.607253 0.313550 1.700303 0.000000 19 H 4.077363 1.219403 14.793638 0.084547 1.255788 0.87332517E+01 0.87906971E+02 1.947424 1.742842 -1.158282 2.328566 0.995665 3.684798 10.551042 0.466538 1.304281 -0.703400 -0.016059 0.053110 0.006355 0.055847 -0.008787 0.002613 -0.003288 -0.020010 -0.006416 -0.012417 -0.002887 0.015305 2.059094 1.830446 -0.495133 -0.122304 2.872707 0.092315 1.474129 0.000000 20 H 5.570048 8.939090 14.575541 0.155995 1.051009 0.77836664E+01 0.76519943E+02 1.756990 1.671147 -1.389604 2.248525 0.993893 3.527292 10.151141 0.463062 1.345478 -0.694360 0.010458 -0.032690 -0.007738 0.035183 -0.006203 0.002020 0.007479 -0.014311 -0.003867 -0.011312 -0.001758 0.013070 1.784112 1.657996 -0.290484 -0.098961 2.265908 -0.031870 1.428431 0.000000 21 H 1.663309 11.905984 4.996772 0.078554 1.265812 0.92088135E+01 0.94024012E+02 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0.025161 0.069728 11.742771 9.394112 -5.506044 0.336823 17.839574 0.099714 7.994627 -0.000000 139 O 8.800896 2.561227 6.821392 -0.579399 39.975847 0.60111540E+03 0.14865577E+05 9.350854 7.675240 0.266567 2.127577 0.997026 28.256939 75.436861 0.673946 0.367500 -1.131878 -0.011880 0.087274 0.036875 0.095486 -0.027213 -0.023698 -0.038697 0.116733 0.114325 -0.097214 0.034201 0.063013 10.531001 14.668213 -2.672931 3.360329 9.278143 -1.574428 7.646646 -0.000002 140 O 7.329126 4.095082 6.190467 -0.658116 43.339275 0.63500840E+03 0.15933731E+05 9.823780 7.857706 0.124397 2.058895 0.996751 29.521292 79.601741 0.669460 0.364622 -1.133168 0.053054 -0.078518 0.022297 0.097350 -0.015950 -0.047717 -0.020062 -0.024485 0.092166 -0.063765 0.004641 0.059124 11.250693 8.727667 -1.844009 -0.084287 18.833992 1.341350 6.190420 -0.000002 141 O 9.993062 1.427038 9.243833 -0.550433 35.210742 0.51578410E+03 0.12285954E+05 8.547080 7.062623 0.240073 2.121560 0.997478 27.732940 72.848715 0.709039 0.362656 -1.134751 0.001596 0.034299 0.072687 0.080389 -0.054639 -0.062545 -0.043953 -0.098504 0.062783 -0.123343 0.048505 0.074838 9.603291 9.917136 -0.200060 -4.975694 6.176739 0.640820 12.716000 -0.000002 142 O 9.092608 1.826704 11.257341 -0.602545 38.396716 0.53281004E+03 0.12775835E+05 9.002606 7.116740 0.547442 2.204395 0.999027 28.327261 74.292472 0.716586 0.356468 -1.141351 0.085270 -0.015888 -0.064795 0.108267 -0.032238 -0.019777 -0.012832 -0.143465 0.131890 -0.103917 0.042406 0.061511 10.578837 6.160888 0.280648 -0.989110 7.566421 4.203291 18.009201 -0.000002 143 O 7.749632 0.128421 8.536963 -0.589144 35.691054 0.54917529E+03 0.13265809E+05 8.563751 7.251930 0.445866 2.178718 0.998391 28.157691 74.076910 0.706083 0.359110 -1.139453 -0.062723 -0.015162 0.075077 0.098998 -0.059805 -0.020905 -0.012306 -0.117397 0.089141 -0.103011 0.033775 0.069236 9.447621 6.587641 -0.504343 -0.789882 7.719531 3.739627 14.035693 -0.000002 144 O 6.721485 0.943357 10.353794 -0.614638 34.667857 0.55080764E+03 0.13357201E+05 8.428482 7.294567 0.337296 2.128603 0.998308 28.963543 77.136625 0.697205 0.362268 -1.133379 0.001455 -0.057327 -0.109021 0.123183 -0.059683 -0.029390 -0.042003 -0.062303 0.064020 -0.097028 0.027509 0.069519 9.038214 9.283282 -0.985771 -3.245708 5.990333 0.868478 11.841027 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000236 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= 72640 The rms potential error without charges in kcal/mol is= 10.57739 The rms potential error with partial charges in kcal/mol is= 3.70083 The RRMSE value at monopole order= 0.34988 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.68524 The RRMSE value at monopole order with cloud penetration is= 0.34841 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71747 The RRMSE value at dipole order= 0.06783 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69920 The RRMSE value at dipole order with cloud penetration= 0.06610 ****************************************************** 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.