Time stamp: Thu Mar 11 08:55:57 2021
Iridium (Ir) (ICSD 640730) fcc
2181 Iridium (Ir) (ICSD 640730) fcc
(Previous) Ethylene-1,2-diammonium hexachloro-iridate(iv) (NAYQOU)
(Back) Elements:
Ir 1
(Z = 108)
(Periodic Table)
(Next) Iridium(iii) tribromide (IrBr3) (ICSD 14212)
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
|
Calc'd on: Feb 25 2021 @ 23:18:46 |
Feb 24 2021 @ 00:54:50
ARC file |
Feb 24 2021 @ 21:49:31
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