Time stamp: Thu Mar 11 08:55:57 2021 Iridium (Ir) (ICSD 640730) fcc

2181 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           41.5 calc'd using PM7
                                       PM7:     4.18   4.16   4.17  89.86  89.53  89.64     72.53 17.602           26.0 calc'd using PM7 (ref:     0.0)
                                  X-Ray                                             PM7                          
Feb 24 2021 @ 21:49:31
Calc'd on: Feb 25 2021 @ 23:18:46 Feb 24 2021 @ 00:54:50 ARC file
 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) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Iridium (Ir) (ICSD 640730) fcc
 h=0 hr=element
 Ir    -0.41449305 +1   -0.1574940 +1   -0.0412379 +1
 Ir    -3.31710314 +1   -0.3539929 +1   -0.1998224 +1
 Ir    -1.97571162 +1   -2.8957183 +1   -0.0182690 +1
 Ir    -1.76450366 +1   -0.9557189 +1   -2.5913184 +1
 Ir     2.52984965 +1    1.4438802 +1   -2.6466778 +1
 Ir    -0.26035751 +1    1.5298088 +1   -2.5486101 +1
 Ir     1.13325005 +1   -1.0395062 +1   -2.5677717 +1
 Ir     1.04213271 +1    0.5414504 +1   -4.9223565 +1
 Ir     5.63027506 +1    3.2676113 +1   -4.9273022 +1
 Ir     2.61102535 +1    3.2389721 +1   -4.8565716 +1
 Ir     4.12361113 +1    0.6796363 +1   -4.8251920 +1
 Ir     4.14383266 +1    2.3632890 +1   -7.4313453 +1
 Ir     2.45401480 +1   -1.9452000 +1    2.3471801 +1
 Ir    -0.41625213 +1   -1.9670434 +1    2.1374031 +1
 Ir     1.06512558 +1   -4.3678818 +1    2.2964211 +1
 Ir     1.22934180 +1   -2.6900458 +1   -0.0233451 +1
 Ir     5.52881673 +1   -0.3275212 +1   -0.2876516 +1
 Ir     2.66623141 +1   -0.1280737 +1   -0.1820110 +1
 Ir     4.09337794 +1   -2.7730198 +1   -0.2113681 +1
 Ir     3.94655374 +1   -1.1662713 +1   -2.5060358 +1
 Ir     8.61405955 +1    1.6455599 +1   -2.4602902 +1
 Ir     5.56299176 +1    1.5760232 +1   -2.5038820 +1
 Ir     7.14959909 +1   -0.9175182 +1   -2.6057906 +1
 Ir     6.99159121 +1    0.4783104 +1   -5.0507168 +1
 Ir     5.57046967 +1   -3.5277130 +1    4.6412042 +1
 Ir     2.50006197 +1   -3.6556460 +1    4.6766274 +1
 Ir     3.93357048 +1   -6.2527378 +1    4.6521917 +1
 Ir     4.11068681 +1   -4.4464761 +1    2.4200712 +1
 Ir     8.44331828 +1   -1.9297858 +1    2.1256395 +1
 Ir     5.53018293 +1   -1.7598730 +1    2.2479116 +1
 Ir     7.04659123 +1   -4.5472159 +1    2.1834505 +1
 Ir     6.85858711 +1   -2.8888743 +1   -0.0342614 +1
 Ir    11.51759701 +1   -0.1661627 +1   -0.1428892 +1
 Ir     8.42254137 +1   -0.2526356 +1   -0.0729384 +1
 Ir    10.11827351 +1   -2.6633643 +1   -0.0302522 +1
 Ir     9.96589713 +1   -1.0534074 +1   -2.6559953 +1
 Ir    -0.30463729 +1    3.3227724 +1    2.2235008 +1
 Ir    -3.39501521 +1    2.9991227 +1    2.3522652 +1
 Ir    -1.61588535 +1    0.6802477 +1    2.3087735 +1
 Ir    -1.83962970 +1    2.1993515 +1   -0.2207174 +1
 Ir     2.53844037 +1    4.8907671 +1   -0.0372638 +1
 Ir    -0.30294609 +1    4.8620641 +1   -0.2013205 +1
 Ir     0.99968633 +1    2.3553118 +1   -0.1810697 +1
 Ir     1.27718277 +1    4.1792092 +1   -2.4976532 +1
 Ir     5.65759800 +1    6.5735454 +1   -2.5788180 +1
 Ir     2.64287204 +1    6.7082292 +1   -2.5521609 +1
 Ir     4.08081595 +1    3.9718646 +1   -2.5719320 +1
 Ir     3.97938930 +1    5.7527012 +1   -4.9443807 +1
 Ir     2.64197157 +1    1.6300823 +1    4.5799556 +1
 Ir    -0.44056394 +1    1.3234565 +1    4.7477017 +1
 Ir     1.25826703 +1   -1.0237231 +1    4.7332364 +1
 Ir     1.18635730 +1    0.6829503 +1    2.1742593 +1
 Ir     5.51319838 +1    3.2466710 +1    2.3313006 +1
 Ir     2.59806921 +1    3.0833085 +1    2.1404255 +1
 Ir     3.95738626 +1    0.6260784 +1    2.2981181 +1
 Ir     4.22958095 +1    2.4045167 +1   -0.0596743 +1
 Ir     8.57501728 +1    4.9486258 +1   -0.0831229 +1
 Ir     5.60807222 +1    5.0655323 +1   -0.0948529 +1
 Ir     6.99573365 +1    2.1648194 +1   -0.1872418 +1
 Ir     6.87427553 +1    4.0642386 +1   -2.4458662 +1
 Ir     5.64923405 +1   -0.1202635 +1    7.1152481 +1
 Ir     2.54531260 +1   -0.2699443 +1    7.1570202 +1
 Ir     4.25785631 +1   -2.6664586 +1    7.0701056 +1
 Ir     4.07245139 +1   -1.1238257 +1    4.5779866 +1
 Ir     8.35111411 +1    1.4845333 +1    4.7405766 +1
 Ir     5.56375899 +1    1.4608781 +1    4.5417416 +1
 Ir     6.89320465 +1   -1.0504024 +1    4.6495016 +1
 Ir     7.16402466 +1    0.7373468 +1    2.3402171 +1
 Ir    11.50852556 +1    3.1839913 +1    2.1755828 +1
 Ir     8.56788174 +1    3.3113077 +1    2.2530440 +1
 Ir     9.96892314 +1    0.5578134 +1    2.1776938 +1
 Ir     9.87130297 +1    2.3863380 +1   -0.0613615 +1
 Ir    -0.35029910 +1    6.4339101 +1    4.5858416 +1
 Ir    -3.12895072 +1    6.7211650 +1    4.6686413 +1
 Ir    -1.84679276 +1    3.9521328 +1    4.5399088 +1
 Ir    -1.91596341 +1    5.7090922 +1    2.3386145 +1
 Ir     2.78109927 +1    8.3991284 +1    2.2878111 +1
 Ir    -0.38683057 +1    8.2761800 +1    2.3015780 +1
 Ir     1.23343543 +1    5.9005257 +1    2.2914375 +1
 Ir     1.04401911 +1    7.4119988 +1   -0.2554767 +1
 Ir     5.41329660 +1    9.9949360 +1   -0.1318475 +1
 Ir     2.62640719 +1    9.8681385 +1   -0.1972980 +1
 Ir     4.06997711 +1    7.4928572 +1   -0.1033973 +1
 Ir     4.17161088 +1    9.1914995 +1   -2.4836258 +1
 Ir     2.55834238 +1    4.7033801 +1    7.0335033 +1
 Ir    -0.28178203 +1    4.9880991 +1    7.1296945 +1
 Ir     1.12500608 +1    2.2955446 +1    6.9127391 +1
 Ir     1.09293341 +1    4.0608082 +1    4.6813219 +1
 Ir     5.67340041 +1    6.6718245 +1    4.6873907 +1
 Ir     2.44439625 +1    6.6250028 +1    4.7785343 +1
 Ir     4.14978595 +1    4.1566172 +1    4.7284337 +1
 Ir     4.01964909 +1    5.6999959 +1    2.1768908 +1
 Ir     8.44922639 +1    8.2888610 +1    2.3436197 +1
 Ir     5.65714836 +1    8.2966117 +1    2.2273083 +1
 Ir     6.84860960 +1    5.6804036 +1    2.3586717 +1
 Ir     7.22964109 +1    7.5449471 +1   -0.1053509 +1
 Ir     5.54665466 +1    3.0758770 +1    9.3824921 +1
 Ir     2.68444258 +1    3.3189438 +1    9.5225899 +1
 Ir     4.04635215 +1    0.5800616 +1    9.3700767 +1
 Ir     4.07283679 +1    2.3568546 +1    7.0947936 +1
 Ir     8.61408661 +1    5.0822073 +1    7.0862831 +1
 Ir     5.35799165 +1    4.9153589 +1    7.1637175 +1
 Ir     7.06471679 +1    2.4073825 +1    7.0655811 +1
 Ir     7.02091760 +1    4.0405419 +1    4.6319174 +1
 Ir    11.36444225 +1    6.6390827 +1    4.7008223 +1
 Ir     8.53518596 +1    6.5344286 +1    4.5435218 +1
 Ir     9.97183062 +1    4.1117537 +1    4.7472006 +1
 Ir    10.12265019 +1    5.8738307 +1    2.2883800 +1
 Tv     8.87865479 +1    5.1627016 +1   -7.1886418 +1 
 Tv     8.86170219 +1   -5.0441062 +1    7.1840957 +1 
 Tv     0.02880606 +1   10.2416180 +1    7.2097737 +1