38 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.467000 0.000000 0.000000 }, { -3.733545 6.941200 0.000000 }, { 0.000000 0.000000 9.328900 }] V 2.196917 3.621085 6.996675 1.123964 V 1.536538 3.320115 2.332225 1.123856 V 5.270036 3.621085 6.996675 1.125680 V -1.536581 3.320115 2.332225 1.125744 P 3.733486 2.175927 4.515188 1.356855 P -0.000031 4.765273 9.179638 1.356854 P 3.733486 2.175927 0.149262 1.356854 P -0.000031 4.765273 4.813712 1.356854 H 2.933035 0.424801 5.782052 0.141277 H 0.800420 6.516399 1.117602 0.141283 H 4.533960 0.424801 8.211298 0.142314 H -0.800505 6.516399 3.546848 0.142317 H 0.800420 6.516399 3.546848 0.141281 H 2.933035 0.424801 8.211298 0.141275 H -0.800505 6.516399 1.117602 0.142315 H 4.533960 0.424801 5.782052 0.142312 H -0.000007 1.110592 1.791149 0.598979 H 3.733462 5.830608 6.455599 0.598956 H -0.000007 1.110592 2.873301 0.598980 H 3.733462 5.830608 7.537751 0.598958 C 3.733497 0.538221 5.210191 -0.438491 C -0.000042 6.402979 0.545741 -0.438493 C 3.733497 0.538221 8.783159 -0.438492 C -0.000042 6.402979 4.118709 -0.438494 O 2.452820 2.309060 3.722604 -0.786624 O 1.280635 4.632140 8.387054 -0.786637 O 5.014150 2.309060 0.941846 -0.786932 O -1.280695 4.632140 5.606296 -0.786910 O 1.280635 4.632140 5.606296 -0.786637 O 2.452820 2.309060 0.941846 -0.786624 O -1.280695 4.632140 8.387054 -0.786910 O 5.014150 2.309060 3.722604 -0.786932 O 3.733479 3.200587 5.695760 -0.822078 O -0.000024 3.740613 1.031310 -0.822084 O 3.733479 3.200587 8.297590 -0.822078 O -0.000024 3.740613 3.633140 -0.822084 O -0.000010 1.516791 2.332225 -1.060203 O 3.733465 5.424409 6.996675 -1.060203 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 V 2.196917 3.621085 6.996675 1.123964 135.735920 0.26391877E+04 0.93579076E+05 21.634067 16.755659 -0.197839 1.708821 0.999959 59.260539 183.624910 0.433026 0.398918 -1.119532 0.199807 0.334989 0.000000 0.390052 -0.400677 -0.000002 -0.000002 0.358710 1.010003 -0.607321 0.270654 0.336668 25.434249 31.180220 -9.523623 -0.000001 16.335420 0.000000 28.787106 2.812779 2 V 1.536538 3.320115 2.332225 1.123856 135.750772 0.26395230E+04 0.93594051E+05 21.635491 16.756627 -0.197783 1.708804 0.999960 59.264651 183.641386 0.433016 0.398914 -1.119534 -0.199894 -0.335060 0.000000 0.390157 -0.400911 0.000001 0.000001 0.358726 1.010843 -0.607679 0.270731 0.336948 25.436013 31.182398 -9.524399 0.000002 16.336451 -0.000001 28.789190 2.812835 3 V 5.270036 3.621085 6.996675 1.125680 135.391020 0.26312494E+04 0.93219098E+05 21.594462 16.727561 -0.194907 1.710134 0.999964 59.177814 183.238318 0.433540 0.398781 -1.119727 -0.199814 0.335349 -0.000000 0.390365 0.401317 0.000000 0.000000 0.359457 1.010430 -0.608130 0.271320 0.336810 25.386400 31.126787 9.506067 0.000000 16.307347 0.000000 28.725065 2.811795 4 V -1.536581 3.320115 2.332225 1.125744 135.378562 0.26309518E+04 0.93205441E+05 21.592780 16.726308 -0.194823 1.710181 0.999963 59.175359 183.224561 0.433570 0.398766 -1.119743 0.199734 -0.335289 0.000000 0.390272 0.401082 0.000000 0.000000 0.359374 1.009440 -0.607733 0.271253 0.336480 25.384385 31.124290 9.505311 0.000000 16.306138 0.000000 28.722728 2.811796 5 P 3.733486 2.175927 4.515188 1.356855 69.331356 0.11177266E+04 0.33419800E+05 14.553796 11.313291 -0.150709 1.746896 0.999453 51.716296 170.071476 0.477050 0.429411 -1.051467 -0.000627 0.061074 -0.048522 0.078005 0.000178 0.000131 0.148347 -0.016879 -0.129239 -0.159329 0.013100 0.146229 16.532089 15.787685 -0.000953 0.000564 16.214735 1.275215 17.593847 0.059270 6 P -0.000031 4.765273 9.179638 1.356854 69.331334 0.11177274E+04 0.33419825E+05 14.553795 11.313297 -0.150713 1.746895 0.999453 51.716205 170.071128 0.477050 0.429412 -1.051467 0.000637 -0.061070 -0.048522 0.078002 0.000165 -0.000134 -0.148350 -0.016852 -0.129234 -0.159335 0.013113 0.146223 16.532084 15.787685 -0.000950 -0.000409 16.214735 -1.275263 17.593833 0.059272 7 P 3.733486 2.175927 0.149262 1.356854 69.331350 0.11177265E+04 0.33419797E+05 14.553796 11.313291 -0.150709 1.746896 0.999453 51.716294 170.071473 0.477050 0.429411 -1.051467 -0.000627 0.061074 0.048522 0.078005 0.000178 -0.000131 -0.148347 -0.016878 -0.129239 -0.159329 0.013100 0.146229 16.532089 15.787684 -0.000951 -0.000563 16.214735 -1.275215 17.593846 0.059270 8 P -0.000031 4.765273 4.813712 1.356854 69.331325 0.11177272E+04 0.33419819E+05 14.553793 11.313295 -0.150713 1.746895 0.999453 51.716198 170.071097 0.477050 0.429412 -1.051467 0.000637 -0.061070 0.048522 0.078002 0.000165 0.000134 0.148350 -0.016852 -0.129234 -0.159335 0.013113 0.146223 16.532082 15.787683 -0.000949 0.000409 16.214733 1.275262 17.593831 0.059272 9 H 2.933035 0.424801 5.782052 0.141277 1.177384 0.10119824E+02 0.10763356E+03 1.986282 1.973030 -1.593799 2.124118 0.989368 4.231999 13.221724 0.399214 1.442533 -0.673496 -0.014343 -0.024105 0.004136 0.028353 0.019932 0.014416 -0.009952 -0.000577 0.028699 -0.031926 0.013057 0.018869 1.976833 2.068251 0.061638 -0.387238 1.767671 -0.038382 2.094576 0.008249 10 H 0.800420 6.516399 1.117602 0.141283 1.177355 0.10119481E+02 0.10762884E+03 1.986237 1.972988 -1.593741 2.124146 0.989369 4.231909 13.221309 0.399222 1.442520 -0.673499 0.014345 0.024104 0.004136 0.028353 0.019930 -0.014414 0.009951 -0.000568 0.028690 -0.031921 0.013054 0.018867 1.976788 2.068202 0.061635 0.387225 1.767633 0.038380 2.094530 0.008247 11 H 4.533960 0.424801 8.211298 0.142314 1.177510 0.10121910E+02 0.10766723E+03 1.986633 1.973363 -1.596703 2.123030 0.989357 4.232371 13.225971 0.399119 1.442722 -0.673437 0.013572 -0.024354 -0.003612 0.028113 -0.019913 0.014310 0.010136 -0.000191 0.028883 -0.031951 0.013159 0.018793 1.977185 2.068602 -0.061674 -0.387351 1.767981 0.038412 2.094970 0.008257 12 H -0.800505 6.516399 3.546848 0.142317 1.177463 0.10121369E+02 0.10765986E+03 1.986572 1.973304 -1.596665 2.123052 0.989358 4.232228 13.225355 0.399127 1.442714 -0.673439 -0.013576 0.024352 -0.003613 0.028114 -0.019909 -0.014306 -0.010136 -0.000175 0.028869 -0.031943 0.013154 0.018789 1.977124 2.068537 -0.061670 0.387331 1.767929 -0.038409 2.094905 0.008259 13 H 0.800420 6.516399 3.546848 0.141281 1.177356 0.10119496E+02 0.10762904E+03 1.986239 1.972990 -1.593743 2.124144 0.989369 4.231913 13.221326 0.399221 1.442521 -0.673499 0.014345 0.024104 -0.004136 0.028353 0.019930 0.014414 -0.009951 -0.000568 0.028690 -0.031921 0.013054 0.018867 1.976791 2.068204 0.061635 -0.387225 1.767635 -0.038380 2.094533 0.008247 14 H 2.933035 0.424801 8.211298 0.141275 1.177384 0.10119829E+02 0.10763363E+03 1.986283 1.973031 -1.593800 2.124118 0.989368 4.232001 13.221733 0.399213 1.442534 -0.673496 -0.014343 -0.024105 -0.004136 0.028353 0.019932 -0.014416 0.009952 -0.000577 0.028699 -0.031926 0.013057 0.018869 1.976834 2.068252 0.061638 0.387239 1.767672 0.038382 2.094577 0.008249 15 H -0.800505 6.516399 1.117602 0.142315 1.177467 0.10121408E+02 0.10766037E+03 1.986575 1.973308 -1.596668 2.123050 0.989358 4.232236 13.225383 0.399127 1.442713 -0.673439 -0.013576 0.024352 0.003613 0.028114 -0.019909 0.014306 0.010136 -0.000175 0.028869 -0.031943 0.013154 0.018789 1.977127 2.068541 -0.061670 -0.387332 1.767932 0.038409 2.094909 0.008259 16 H 4.533960 0.424801 5.782052 0.142312 1.177512 0.10121932E+02 0.10766752E+03 1.986635 1.973365 -1.596705 2.123029 0.989357 4.232376 13.225990 0.399119 1.442722 -0.673437 0.013572 -0.024354 0.003612 0.028114 -0.019913 -0.014310 -0.010136 -0.000191 0.028882 -0.031951 0.013159 0.018793 1.977187 2.068605 -0.061674 0.387351 1.767983 -0.038412 2.094972 0.008257 17 H -0.000007 1.110592 1.791149 0.598979 0.175683 0.81457613E+00 0.47159429E+01 0.622681 0.616201 -1.531635 2.527299 0.999957 1.333908 3.300483 0.605236 1.748011 -0.628143 -0.000417 0.004620 -0.009825 0.010865 -0.000029 -0.000102 0.001647 -0.002996 0.026692 -0.005947 -0.003175 0.009123 0.622668 0.571054 -0.000001 0.000001 0.588862 0.048885 0.708089 0.002305 18 H 3.733462 5.830608 6.455599 0.598956 0.175696 0.81465571E+00 0.47165281E+01 0.622717 0.616236 -1.531642 2.527280 0.999957 1.333987 3.300743 0.605210 1.748040 -0.628139 0.000418 -0.004622 -0.009826 0.010867 -0.000028 0.000102 -0.001647 -0.002988 0.026703 -0.005945 -0.003181 0.009126 0.622705 0.571086 -0.000001 -0.000001 0.588895 -0.048889 0.708134 0.002304 19 H -0.000007 1.110592 2.873301 0.598980 0.175683 0.81457377E+00 0.47159266E+01 0.622680 0.616200 -1.531636 2.527300 0.999957 1.333906 3.300479 0.605236 1.748013 -0.628142 -0.000417 0.004620 0.009825 0.010865 -0.000029 0.000102 -0.001647 -0.002996 0.026692 -0.005947 -0.003175 0.009123 0.622668 0.571053 -0.000001 -0.000001 0.588862 -0.048885 0.708088 0.002304 20 H 3.733462 5.830608 7.537751 0.598958 0.175695 0.81465288E+00 0.47165081E+01 0.622716 0.616235 -1.531643 2.527280 0.999957 1.333985 3.300738 0.605211 1.748040 -0.628139 0.000418 -0.004622 0.009826 0.010867 -0.000028 -0.000102 0.001647 -0.002988 0.026703 -0.005945 -0.003181 0.009126 0.622704 0.571085 -0.000000 0.000001 0.588894 0.048889 0.708133 0.002304 21 C 3.733497 0.538221 5.210191 -0.438491 32.663583 0.56852493E+03 0.14420020E+05 8.949081 7.868166 -0.545655 1.789255 0.997049 34.277569 105.351362 0.591372 0.408346 -1.060015 -0.000808 -0.170988 -0.086458 0.191605 0.000536 -0.000424 0.020458 0.039706 0.103579 -0.042556 0.002597 0.039959 9.706754 6.264916 -0.000707 0.000177 13.762055 0.478189 9.093289 0.011703 22 C -0.000042 6.402979 0.545741 -0.438493 32.663729 0.56852826E+03 0.14420111E+05 8.949097 7.868186 -0.545642 1.789258 0.997049 34.277484 105.350760 0.591372 0.408346 -1.060017 0.000806 0.170987 -0.086456 0.191604 0.000536 0.000423 -0.020459 0.039726 0.103563 -0.042563 0.002610 0.039954 9.706771 6.264895 -0.000706 -0.000166 13.762122 -0.478226 9.093296 0.011702 23 C 3.733497 0.538221 8.783159 -0.438492 32.663601 0.56852532E+03 0.14420033E+05 8.949085 7.868170 -0.545655 1.789255 0.997049 34.277580 105.351409 0.591372 0.408347 -1.060015 -0.000808 -0.170988 0.086458 0.191605 0.000535 0.000424 -0.020458 0.039706 0.103578 -0.042555 0.002597 0.039959 9.706758 6.264918 -0.000706 -0.000177 13.762064 -0.478189 9.093293 0.011702 24 C -0.000042 6.402979 4.118709 -0.438494 32.663747 0.56852867E+03 0.14420124E+05 8.949101 7.868189 -0.545642 1.789258 0.997049 34.277494 105.350802 0.591372 0.408346 -1.060016 0.000806 0.170987 0.086456 0.191604 0.000536 -0.000423 0.020460 0.039727 0.103562 -0.042563 0.002610 0.039954 9.706775 6.264896 -0.000705 0.000165 13.762130 0.478227 9.093300 0.011702 25 O 2.452820 2.309060 3.722604 -0.786624 55.933035 0.92641938E+03 0.25727785E+05 11.993609 9.702199 -0.486499 1.845962 0.995069 32.831003 95.293113 0.578825 0.381034 -1.112921 -0.062469 -0.056343 -0.003749 0.084208 -0.034005 0.014751 0.079018 0.082145 -0.037728 -0.111380 0.044772 0.066608 13.469984 17.066237 -3.549486 7.483601 8.887218 -2.172107 14.456497 0.024289 26 O 1.280635 4.632140 8.387054 -0.786637 55.931928 0.92640219E+03 0.25727135E+05 11.993367 9.702046 -0.486343 1.846012 0.995069 32.830721 95.291329 0.578836 0.381029 -1.112927 0.062466 0.056352 -0.003745 0.084211 -0.033988 -0.014747 -0.079012 0.082127 -0.037727 -0.111363 0.044771 0.066593 13.469684 17.065862 -3.549376 -7.483384 8.887048 2.172024 14.456144 0.024294 27 O 5.014150 2.309060 0.941846 -0.786932 55.902336 0.92589606E+03 0.25707161E+05 11.984822 9.696069 -0.478875 1.848225 0.995043 32.825095 95.234925 0.579367 0.380768 -1.113222 0.061553 -0.056867 0.003138 0.083860 0.034413 0.014680 -0.079273 0.081676 -0.039321 -0.111665 0.044483 0.067181 13.459603 17.055346 3.546492 7.476707 8.881040 2.169966 14.442422 0.024275 28 O -1.280695 4.632140 5.606296 -0.786910 55.901444 0.92587612E+03 0.25706500E+05 11.984757 9.696007 -0.478997 1.848195 0.995043 32.824718 95.234013 0.579364 0.380771 -1.113218 -0.061559 0.056862 0.003131 0.083861 0.034430 -0.014664 0.079269 0.081711 -0.039307 -0.111671 0.044468 0.067203 13.459538 17.055260 3.546462 -7.476693 8.880998 -2.169942 14.442356 0.024273 29 O 1.280635 4.632140 5.606296 -0.786637 55.931915 0.92640197E+03 0.25727127E+05 11.993365 9.702045 -0.486343 1.846012 0.995069 32.830717 95.291312 0.578836 0.381029 -1.112927 0.062466 0.056352 0.003744 0.084212 -0.033988 0.014747 0.079012 0.082128 -0.037727 -0.111363 0.044771 0.066593 13.469682 17.065858 -3.549375 7.483382 8.887047 -2.172024 14.456141 0.024294 30 O 2.452820 2.309060 0.941846 -0.786624 55.932998 0.92641870E+03 0.25727761E+05 11.993603 9.702196 -0.486498 1.845962 0.995069 32.830991 95.293063 0.578825 0.381034 -1.112921 -0.062469 -0.056344 0.003749 0.084208 -0.034005 -0.014751 -0.079018 0.082145 -0.037727 -0.111380 0.044772 0.066608 13.469977 17.066228 -3.549484 -7.483596 8.887214 2.172106 14.456490 0.024289 31 O -1.280695 4.632140 8.387054 -0.786910 55.901449 0.92587622E+03 0.25706504E+05 11.984757 9.696008 -0.478996 1.848195 0.995043 32.824720 95.234019 0.579364 0.380771 -1.113218 -0.061558 0.056862 -0.003131 0.083861 0.034430 0.014664 -0.079269 0.081711 -0.039307 -0.111671 0.044467 0.067203 13.459538 17.055260 3.546461 7.476693 8.880999 2.169942 14.442357 0.024273 32 O 5.014150 2.309060 3.722604 -0.786932 55.902326 0.92589587E+03 0.25707154E+05 11.984820 9.696067 -0.478875 1.848226 0.995043 32.825092 95.234911 0.579367 0.380768 -1.113222 0.061553 -0.056867 -0.003138 0.083860 0.034413 -0.014679 0.079273 0.081676 -0.039321 -0.111664 0.044483 0.067181 13.459601 17.055344 3.546491 -7.476706 8.881039 -2.169966 14.442420 0.024275 33 O 3.733479 3.200587 5.695760 -0.822078 66.263089 0.10460858E+04 0.30051989E+05 13.446499 10.259488 -0.699187 1.756710 0.997153 34.750582 103.768141 0.565047 0.377325 -1.111745 0.000083 0.093672 -0.028956 0.098045 -0.000084 -0.000519 0.050756 -0.105947 0.031610 -0.058247 -0.024926 0.083173 15.766280 12.783528 -0.000029 0.000165 12.860012 8.069049 21.655299 0.032855 34 O -0.000024 3.740613 1.031310 -0.822084 66.264194 0.10461051E+04 0.30052692E+05 13.446660 10.259592 -0.699197 1.756703 0.997153 34.750913 103.769531 0.565043 0.377326 -1.111744 -0.000064 -0.093668 -0.028951 0.098040 -0.000091 0.000514 -0.050764 -0.105935 0.031595 -0.058238 -0.024938 0.083177 15.766481 12.783721 -0.000080 -0.000070 12.860137 -8.069144 21.655584 0.032853 35 O 3.733479 3.200587 8.297590 -0.822078 66.263089 0.10460858E+04 0.30051989E+05 13.446499 10.259488 -0.699186 1.756710 0.997153 34.750582 103.768142 0.565047 0.377325 -1.111745 0.000083 0.093672 0.028956 0.098045 -0.000084 0.000519 -0.050756 -0.105946 0.031609 -0.058247 -0.024926 0.083173 15.766280 12.783528 -0.000029 -0.000165 12.860013 -8.069049 21.655299 0.032855 36 O -0.000024 3.740613 3.633140 -0.822084 66.264185 0.10461049E+04 0.30052686E+05 13.446658 10.259592 -0.699198 1.756703 0.997153 34.750910 103.769519 0.565043 0.377326 -1.111744 -0.000064 -0.093667 0.028951 0.098039 -0.000091 -0.000514 0.050764 -0.105935 0.031595 -0.058238 -0.024938 0.083176 15.766479 12.783720 -0.000079 0.000070 12.860137 8.069143 21.655581 0.032853 37 O -0.000010 1.516791 2.332225 -1.060203 25.314905 0.46902976E+03 0.11076939E+05 7.414132 7.248522 -0.738145 1.875435 0.987643 27.774919 76.341607 0.617386 0.420078 -1.077325 0.000723 0.267715 -0.000000 0.267716 -0.000754 -0.000000 0.000000 0.165540 0.199353 -0.115999 0.049548 0.066451 7.473766 8.046580 0.000285 0.000000 7.800709 0.000000 6.574010 0.032867 38 O 3.733465 5.424409 6.996675 -1.060203 25.315687 0.46904973E+03 0.11077554E+05 7.414332 7.248712 -0.738309 1.875376 0.987640 27.775575 76.344483 0.617372 0.420082 -1.077319 -0.000729 -0.267725 -0.000001 0.267726 -0.000742 0.000000 -0.000000 0.165621 0.199483 -0.116061 0.049567 0.066494 7.473970 8.046806 0.000276 0.000000 7.800933 -0.000001 6.574171 0.032865 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999750 The total net atomic charge of the unit cell is 0.000002 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= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.