2102 Iridium (Ir) (ICSD 640730) fcc

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     3.84   3.84   3.84  90.00  90.00  90.00     56.56 22.575        -1730.3 calc'd using PM7
                                       PM7:     4.17   4.16   4.17  89.82  89.68  89.65     72.47 17.618           26.0 calc'd using PM7 (ref:     0.0)
                                       PM6:     4.26   4.25   4.28  90.16  90.96  89.50     77.36 16.504         -424.9 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 RELSCF=100 MERS=(3,3,3) GNORM=4
 Iridium (Ir) (ICSD 640730) fcc
 h=0 hr=element
 Ir    -0.36459520 +1  -0.09252858 +1  -0.06318448 +1
 Ir    -3.30532612 +1  -0.33463424 +1  -0.16800928 +1
 Ir    -1.99061479 +1  -2.89965530 +1  -0.04068015 +1
 Ir    -1.81326931 +1  -0.94436835 +1  -2.59385341 +1
 Ir     2.54538621 +1   1.47997873 +1  -2.64426673 +1
 Ir    -0.24076257 +1   1.48204859 +1  -2.54003463 +1
 Ir     1.12889880 +1  -1.02156331 +1  -2.58763451 +1
 Ir     1.05985104 +1   0.58098031 +1  -4.92690625 +1
 Ir     5.58637335 +1   3.25155847 +1  -4.95414820 +1
 Ir     2.61356600 +1   3.24915385 +1  -4.87305198 +1
 Ir     4.13573098 +1   0.66872545 +1  -4.82387728 +1
 Ir     4.11698555 +1   2.36042358 +1  -7.44268749 +1
 Ir     2.47672461 +1  -1.91609740 +1   2.38121021 +1
 Ir    -0.38665570 +1  -1.92674803 +1   2.12783334 +1
 Ir     1.04383902 +1  -4.37239011 +1   2.25710138 +1
 Ir     1.24508058 +1  -2.72363538 +1  -0.00377708 +1
 Ir     5.49903871 +1  -0.30632107 +1  -0.29111223 +1
 Ir     2.65191266 +1  -0.16412625 +1  -0.16546707 +1
 Ir     4.11970559 +1  -2.77342949 +1  -0.21701196 +1
 Ir     3.94435880 +1  -1.17622928 +1  -2.50904021 +1
 Ir     8.60524493 +1   1.55513830 +1  -2.47707679 +1
 Ir     5.55901745 +1   1.53758352 +1  -2.50680149 +1
 Ir     7.12992794 +1  -0.94028836 +1  -2.60074816 +1
 Ir     7.02668873 +1   0.50451115 +1  -5.05520560 +1
 Ir     5.59299207 +1  -3.50739222 +1   4.63182795 +1
 Ir     2.51927495 +1  -3.59036503 +1   4.69806805 +1
 Ir     3.93674426 +1  -6.26622628 +1   4.62350611 +1
 Ir     4.10452223 +1  -4.41575547 +1   2.40922608 +1
 Ir     8.44434573 +1  -1.92285835 +1   2.12539057 +1
 Ir     5.52287234 +1  -1.75525954 +1   2.23554899 +1
 Ir     7.06662390 +1  -4.55343682 +1   2.19483210 +1
 Ir     6.88906293 +1  -2.86481425 +1  -0.02866769 +1
 Ir    11.53667168 +1  -0.19026032 +1  -0.12913556 +1
 Ir     8.43320163 +1  -0.17272192 +1  -0.08550706 +1
 Ir    10.11236258 +1  -2.68313742 +1  -0.01034755 +1
 Ir    10.01264478 +1  -1.02320142 +1  -2.62453347 +1
 Ir    -0.30938676 +1   3.29195035 +1   2.24869070 +1
 Ir    -3.38266872 +1   3.03144697 +1   2.32974814 +1
 Ir    -1.63193137 +1   0.68172483 +1   2.30942079 +1
 Ir    -1.84618158 +1   2.24559948 +1  -0.21023104 +1
 Ir     2.47998250 +1   4.82221839 +1  -0.03903271 +1
 Ir    -0.30826083 +1   4.84061703 +1  -0.19815461 +1
 Ir     1.03064731 +1   2.37964722 +1  -0.17256057 +1
 Ir     1.25546058 +1   4.15283727 +1  -2.51119979 +1
 Ir     5.64672868 +1   6.60510669 +1  -2.61036969 +1
 Ir     2.61587038 +1   6.70315198 +1  -2.54582477 +1
 Ir     4.07128982 +1   3.96181256 +1  -2.59360507 +1
 Ir     3.96156777 +1   5.76541519 +1  -4.94071500 +1
 Ir     2.62976280 +1   1.59808836 +1   4.59772910 +1
 Ir    -0.44091331 +1   1.34420797 +1   4.72570722 +1
 Ir     1.26056502 +1  -1.03249539 +1   4.74740058 +1
 Ir     1.15684455 +1   0.62852929 +1   2.16091877 +1
 Ir     5.50484618 +1   3.22536064 +1   2.31969930 +1
 Ir     2.62369919 +1   3.10750796 +1   2.16605076 +1
 Ir     3.93844593 +1   0.63852299 +1   2.31165053 +1
 Ir     4.20966300 +1   2.40990764 +1  -0.06239052 +1
 Ir     8.58209344 +1   4.93561075 +1  -0.11577187 +1
 Ir     5.62603333 +1   4.99875259 +1  -0.06750777 +1
 Ir     6.97603238 +1   2.21807219 +1  -0.19743002 +1
 Ir     6.86268254 +1   4.07781662 +1  -2.45578922 +1
 Ir     5.66364630 +1  -0.15206534 +1   7.15488866 +1
 Ir     2.51086413 +1  -0.29421681 +1   7.16817635 +1
 Ir     4.25904898 +1  -2.66659961 +1   7.08068513 +1
 Ir     4.07555911 +1  -1.14543916 +1   4.58228494 +1
 Ir     8.37858571 +1   1.48057746 +1   4.71214738 +1
 Ir     5.58682180 +1   1.52689634 +1   4.56225399 +1
 Ir     6.89985322 +1  -1.02176422 +1   4.63802324 +1
 Ir     7.16674890 +1   0.74276550 +1   2.32872300 +1
 Ir    11.48736985 +1   3.16599900 +1   2.18874826 +1
 Ir     8.53695702 +1   3.31856165 +1   2.28462883 +1
 Ir     9.97164485 +1   0.55871213 +1   2.15285961 +1
 Ir     9.87872448 +1   2.37565963 +1  -0.04083194 +1
 Ir    -0.35330914 +1   6.42336585 +1   4.57620878 +1
 Ir    -3.12899308 +1   6.71000349 +1   4.66827880 +1
 Ir    -1.86430046 +1   3.97776515 +1   4.56504460 +1
 Ir    -1.90635989 +1   5.72283438 +1   2.34881697 +1
 Ir     2.76908507 +1   8.38864763 +1   2.30570997 +1
 Ir    -0.41854221 +1   8.25121125 +1   2.29517059 +1
 Ir     1.19655051 +1   5.87890104 +1   2.28064732 +1
 Ir     1.05548570 +1   7.41463130 +1  -0.26125760 +1
 Ir     5.43981745 +1  10.01222886 +1  -0.12231069 +1
 Ir     2.64292811 +1   9.87173982 +1  -0.18456094 +1
 Ir     4.10338729 +1   7.51090022 +1  -0.10118959 +1
 Ir     4.17121507 +1   9.15839134 +1  -2.47804052 +1
 Ir     2.57924779 +1   4.72993385 +1   7.03072581 +1
 Ir    -0.27260890 +1   4.98772947 +1   7.13473827 +1
 Ir     1.12361171 +1   2.34206057 +1   6.92942707 +1
 Ir     1.11956696 +1   4.04477869 +1   4.68452717 +1
 Ir     5.68159676 +1   6.63372796 +1   4.71332657 +1
 Ir     2.43707346 +1   6.61940021 +1   4.75455981 +1
 Ir     4.15980695 +1   4.07221497 +1   4.70440852 +1
 Ir     4.01448086 +1   5.70197270 +1   2.14004432 +1
 Ir     8.41835466 +1   8.30901301 +1   2.35550748 +1
 Ir     5.61606101 +1   8.24398645 +1   2.23047379 +1
 Ir     6.87343605 +1   5.71860046 +1   2.38026509 +1
 Ir     7.18453797 +1   7.49067069 +1  -0.09376255 +1
 Ir     5.55289755 +1   3.09878521 +1   9.35549560 +1
 Ir     2.69428279 +1   3.30764202 +1   9.50149543 +1
 Ir     4.03416458 +1   0.58716627 +1   9.37806112 +1
 Ir     4.10269285 +1   2.40067270 +1   7.07896880 +1
 Ir     8.62908377 +1   5.05691945 +1   7.11698880 +1
 Ir     5.39112357 +1   4.94321110 +1   7.16043853 +1
 Ir     7.08437838 +1   2.38361002 +1   7.05337155 +1
 Ir     7.00324607 +1   4.05498895 +1   4.64251954 +1
 Ir    11.34384405 +1   6.66396942 +1   4.70157161 +1
 Ir     8.51395322 +1   6.49554018 +1   4.55592330 +1
 Ir     9.99985590 +1   4.11258219 +1   4.75666446 +1
 Ir    10.08876791 +1   5.85203421 +1   2.28539756 +1
 Tv     8.86577465 +1   5.14695776 +1  -7.19208600 +1 
 Tv     8.87024917 +1  -5.04894395 +1   7.18850652 +1 
 Tv     0.02310963 +1  10.22336196 +1   7.22126144 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(3,3,3) GNORM=4
 Iridium (Ir) (ICSD 640730) fcc

 Ir    -1.30690479 +1  -1.38169589 +1   0.88419877 +1
 Ir    -5.01180045 +1  -0.21414923 +1  -1.08842778 +1
 Ir    -3.48931824 +1  -1.19375771 +1  -0.79400630 +1
 Ir    -4.05441481 +1  -0.75406877 +1  -2.49780175 +1
 Ir     4.54802457 +1   2.05326367 +1  -2.93459200 +1
 Ir    -2.99710202 +1   0.70499701 +1  -2.37973839 +1
 Ir     0.84709050 +1  -1.50749093 +1  -2.38529924 +1
 Ir     1.23906364 +1   2.32030022 +1  -6.73067497 +1
 Ir     4.19383651 +1   3.72886395 +1  -7.00352170 +1
 Ir     2.19067899 +1   3.86553717 +1  -6.98240840 +1
 Ir     3.12350609 +1   2.27700448 +1  -6.72087213 +1
 Ir     3.13362297 +1   3.39132561 +1  -8.42928797 +1
 Ir     2.30217856 +1  -3.33355012 +1   3.34022324 +1
 Ir     0.20137718 +1  -3.10951389 +1   3.42099989 +1
 Ir     1.37784693 +1  -4.82758747 +1   3.36440736 +1
 Ir     1.17767732 +1  -3.61831328 +1   1.92929198 +1
 Ir     7.84118960 +1  -0.48616854 +1  -0.48000726 +1
 Ir     3.11737105 +1  -2.15716641 +1   2.14612310 +1
 Ir     3.10414972 +1  -3.92082416 +1   1.69950323 +1
 Ir     6.92166129 +1  -0.73662220 +1  -2.05342039 +1
 Ir     9.52656135 +1   0.72901435 +1  -2.57518603 +1
 Ir     7.69795781 +1   0.73309150 +1  -2.98955743 +1
 Ir     8.68331377 +1  -0.79352826 +1  -2.47036286 +1
 Ir     8.68793300 +1   0.37562048 +1  -4.41262609 +1
 Ir     4.05204234 +1  -4.37618713 +1   4.80756613 +1
 Ir     2.25856381 +1  -4.37604028 +1   4.82841299 +1
 Ir     3.13008720 +1  -5.88320629 +1   4.83738975 +1
 Ir     3.16539789 +1  -4.88961671 +1   3.36233723 +1
 Ir     9.28907478 +1  -1.35101972 +1   0.39529174 +1
 Ir     4.14822271 +1  -3.34011534 +1   3.18737324 +1
 Ir     5.14766017 +1  -4.78101091 +1   3.36979288 +1
 Ir     8.51786059 +1  -2.07460090 +1  -1.03098069 +1
 Ir    11.33014054 +1  -0.26734181 +1  -1.11109893 +1
 Ir     9.57314501 +1  -0.30831017 +1  -1.07938238 +1
 Ir    10.39662533 +1  -1.84819078 +1  -1.06989740 +1
 Ir    10.46508760 +1  -0.79049801 +1  -2.54102051 +1
 Ir    -1.03314402 +1   2.13052063 +1   2.53275604 +1
 Ir    -4.93098297 +1   1.91088105 +1   0.50900525 +1
 Ir    -3.95004405 +1   0.23499881 +1   0.41947556 +1
 Ir    -4.05156953 +1   1.35950496 +1  -1.04170725 +1
 Ir     2.70137104 +1   4.94528046 +1  -1.23982303 +1
 Ir    -1.63996085 +1   4.39305779 +1  -0.85847507 +1
 Ir     0.96411267 +1   1.31036976 +1  -0.87262715 +1
 Ir     1.16883923 +1   4.41099449 +1  -5.52298950 +1
 Ir     5.06469214 +1   6.51794503 +1  -3.42845723 +1
 Ir     2.29437788 +1   6.01201318 +1  -5.51203943 +1
 Ir     3.19170887 +1   4.24593933 +1  -5.51838843 +1
 Ir     3.23365819 +1   5.38933631 +1  -6.98608587 +1
 Ir     2.36599555 +1  -1.19002671 +1   4.83527166 +1
 Ir     0.43498917 +1  -1.32451256 +1   4.83637050 +1
 Ir     1.36771981 +1  -2.85488426 +1   4.81242556 +1
 Ir     1.44967251 +1  -1.76753852 +1   3.21116041 +1
 Ir     7.00092051 +1   1.47940422 +1   1.37592211 +1
 Ir     3.48599662 +1   1.85459146 +1   2.34613361 +1
 Ir     3.91698181 +1  -1.58047525 +1   3.78922076 +1
 Ir     7.02710892 +1   1.03723650 +1  -1.30086117 +1
 Ir     9.48048790 +1   2.90656284 +1  -0.87851427 +1
 Ir     7.91048393 +1   5.24844166 +1  -0.02254053 +1
 Ir     8.71898949 +1   1.20352699 +1  -0.79834655 +1
 Ir     8.47451570 +1   2.23317458 +1  -2.32364639 +1
 Ir     4.05043750 +1  -2.15073239 +1   6.30425515 +1
 Ir     2.20729770 +1  -2.13195974 +1   6.35695715 +1
 Ir     3.14159375 +1  -3.82585443 +1   6.29811915 +1
 Ir     3.17244283 +1  -2.84047241 +1   4.83637407 +1
 Ir     9.76718826 +1   0.89774305 +1   3.12708581 +1
 Ir     5.07988289 +1   0.63891760 +1   4.93577573 +1
 Ir     5.07554810 +1  -2.82287556 +1   4.73418403 +1
 Ir     8.69259667 +1   0.32396706 +1   0.93501519 +1
 Ir    11.39029079 +1   1.94810031 +1   0.40476384 +1
 Ir     9.60311179 +1   1.94573777 +1   0.69488293 +1
 Ir    10.43395601 +1   0.30313284 +1   0.32170104 +1
 Ir    10.45910225 +1   1.28748809 +1  -1.12368527 +1
 Ir    -3.40056332 +1   8.01021392 +1   5.24804907 +1
 Ir    -5.15917083 +1   8.20826816 +1   4.96622499 +1
 Ir    -1.93435550 +1   5.45214462 +1   5.01860008 +1
 Ir    -4.28483663 +1   7.53573342 +1   3.50107377 +1
 Ir     3.42547179 +1  10.05250636 +1   2.39925595 +1
 Ir    -3.28236986 +1   9.17884302 +1   3.36662165 +1
 Ir     1.07680614 +1   6.49859182 +1   2.81614230 +1
 Ir     0.61523814 +1   9.11267312 +1  -1.86531994 +1
 Ir     4.30367722 +1  12.59892539 +1  -0.75660159 +1
 Ir     2.29680104 +1  12.19696877 +1  -0.91086192 +1
 Ir     4.99188486 +1   8.72012932 +1  -0.38033998 +1
 Ir     3.30653575 +1  11.61372499 +1  -2.37115475 +1
 Ir     2.22554388 +1   4.93902280 +1   9.27146131 +1
 Ir     0.47351526 +1   5.12828112 +1   9.05451543 +1
 Ir     1.28849039 +1   3.34182098 +1   9.24443544 +1
 Ir     1.43998096 +1   2.34917418 +1   6.57994241 +1
 Ir     7.51359138 +1   8.08214765 +1   4.84673220 +1
 Ir     4.47027639 +1   8.05322449 +1   7.30656225 +1
 Ir     4.73573481 +1   4.45130273 +1   5.81044716 +1
 Ir     6.30146128 +1   6.26263571 +1   3.12851995 +1
 Ir     9.43790707 +1   9.20440479 +1   3.42755989 +1
 Ir     7.51543789 +1   9.42763659 +1   3.47881157 +1
 Ir     8.47363447 +1   7.56639305 +1   3.33934739 +1
 Ir     8.48044107 +1   8.77329138 +1   1.93759434 +1
 Ir     3.92526239 +1   4.02281074 +1  10.79106383 +1
 Ir     2.12624815 +1   4.00836542 +1  10.82150066 +1
 Ir     2.94928992 +1   2.30985098 +1  10.79286108 +1
 Ir     3.17460010 +1   3.33230233 +1   9.26518540 +1
 Ir     9.50929511 +1   6.92622617 +1   6.49218074 +1
 Ir     4.14174285 +1   5.07143049 +1   9.27842156 +1
 Ir     7.18779718 +1   3.47201133 +1   8.66997174 +1
 Ir     8.59022116 +1   6.49758139 +1   4.94750535 +1
 Ir    11.20726408 +1   8.10349671 +1   4.89956561 +1
 Ir     9.44375943 +1   8.09930155 +1   4.87590878 +1
 Ir    10.48541473 +1   6.41217987 +1   4.87150677 +1
 Ir    10.27250752 +1   7.43475081 +1   3.35606835 +1
 Tv     9.08394290 +1   5.08747387 +1  -7.39470558 +1 
 Tv     9.04534080 +1  -5.16893473 +1   7.36184001 +1 
 Tv    -0.11662274 +1  10.45717942 +1   7.42157088 +1