Time stamp: Thu Mar 11 08:55:57 2021
Germanium (Ge) (ICSD 256961) hexagonal
1108 Germanium (Ge) (ICSD 256961) hexagonal
(Previous) Dodecamethyl-cyclohexagermane (DOMEGE)
(Back) Elements:
Ge 1
(Z = 48)
(Periodic Table)
(Next) Germanium (Ge) (ICSD 636535) cubic
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.84 9.81 9.81 120.00 90.00 90.00 487.43 5.935 -0.4 calc'd using PM7
PM7: 5.47 9.74 9.79 119.86 89.86 89.96 452.27 6.396 -2.2 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.78 9.90 9.89 119.96 89.94 89.99 489.85 5.906 3.2 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 21:12:32 |
Feb 23 2021 @ 20:00:39
ARC file |
Feb 24 2021 @ 23:40:06 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium (Ge) (ICSD 256961) hexagonal
h=0 hr=element
Ge 0.19278086 +1 -0.0084624 +1 0.0312709 +1
Ge 0.75056498 +1 -2.8072314 +1 4.8581364 +1
Ge -1.68512554 +1 -2.8162553 +1 -4.8963227 +1
Ge -0.99634757 +1 2.8248631 +1 4.8661917 +1
Ge 1.97046961 +1 -5.6414323 +1 0.0125375 +1
Ge 2.89153441 +1 -6.5786423 +1 6.3722030 +1
Ge 2.95606143 +1 0.3150385 +1 7.3826148 +1
Ge 2.97482367 +1 -2.2450751 +1 0.8964445 +1
Ge -0.14855324 +1 -1.8761266 +1 -1.4969366 +1
Ge -0.14323752 +1 -0.3637237 +1 2.4187740 +1
Ge -0.10768198 +1 2.2413846 +1 -0.8535556 +1
Ge 1.11636722 +1 -0.9460215 +1 6.3849750 +1
Ge 1.12128294 +1 -2.4772541 +1 2.4735449 +1
Ge 1.08840508 +1 -5.0520534 +1 5.7422261 +1
Ge -1.94583083 +1 3.7318099 +1 -1.4603343 +1
Ge -2.00025912 +1 -3.1160525 +1 -2.4986449 +1
Ge -2.00594960 +1 -0.5701835 +1 3.9878585 +1
Ge -0.70174802 +1 -3.8054807 +1 1.5309073 +1
Ge -0.75779332 +1 -5.2371379 +1 7.3338178 +1
Ge -0.68909973 +1 0.5637002 +1 5.7385103 +1
Ge 1.67353650 +1 0.9481646 +1 3.3946873 +1
Ge 1.72971067 +1 2.4458047 +1 -2.4516428 +1
Ge 1.66736603 +1 -3.3796033 +1 -0.8606556 +1
Ge 2.63069229 +1 -0.0041202 +1 9.7754905 +1
Ge 5.69592414 +1 -0.0204247 +1 0.0421939 +1
Ge 6.25169227 +1 -2.8269193 +1 4.8694861 +1
Ge 3.81429343 +1 -2.8288819 +1 -4.8683258 +1
Ge 4.47101682 +1 2.8040768 +1 4.8817882 +1
Ge 7.43494255 +1 -5.6611070 +1 0.0274696 +1
Ge 8.38541486 +1 -6.5772497 +1 6.3714414 +1
Ge 8.44116030 +1 0.2837564 +1 7.3982472 +1
Ge 8.45413986 +1 -2.2652572 +1 0.9204328 +1
Ge 5.32851625 +1 -1.8839006 +1 -1.4817222 +1
Ge 5.31849489 +1 -0.3691529 +1 2.4234267 +1
Ge 5.35631550 +1 2.2219833 +1 -0.8454233 +1
Ge 6.59307874 +1 -0.9591723 +1 6.3962318 +1
Ge 6.58579379 +1 -2.4808935 +1 2.4811080 +1
Ge 6.55859867 +1 -5.0778204 +1 5.7507116 +1
Ge 3.55074158 +1 3.7474824 +1 -1.4671702 +1
Ge 3.48688931 +1 -3.1454450 +1 -2.4744803 +1
Ge 3.47223682 +1 -0.5880520 +1 4.0127106 +1
Ge 4.76798701 +1 -3.7915244 +1 1.5047605 +1
Ge 4.71788162 +1 -5.2745195 +1 7.3476005 +1
Ge 4.77764942 +1 0.5486038 +1 5.7706275 +1
Ge 7.13837896 +1 0.9567049 +1 3.3766065 +1
Ge 7.19889205 +1 2.4037853 +1 -2.4407578 +1
Ge 7.13445571 +1 -3.3934197 +1 -0.8322893 +1
Ge 8.13217495 +1 -0.0221888 +1 9.7953197 +1
Tv 10.93155757 +1 -0.0074255 +1 0.0342244 +1
Tv 0.03792498 +1 0.0143521 +1 -9.7414931 +1
Tv 0.01447149 +1 8.4868450 +1 4.8888919 +1
Optimized PM6_D3H4 data set:
MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Germanium (Ge) (ICSD 256961) hexagonal (PM6-D3H4)
Ge 0.02514200 +1 0.0084421 +1 -0.0143577 +1
Ge 0.63997018 +1 -2.8578921 +1 4.9287680 +1
Ge -1.91146266 +1 -2.8464173 +1 -4.9616982 +1
Ge -1.28643134 +1 2.8516193 +1 4.9390655 +1
Ge 1.95454340 +1 -5.7003253 +1 -0.0245689 +1
Ge 2.79189043 +1 -6.5949583 +1 6.4130804 +1
Ge 2.78504603 +1 0.3061862 +1 7.4240781 +1
Ge 2.77641298 +1 -2.2649932 +1 0.9422746 +1
Ge -0.19245005 +1 -1.9602843 +1 -1.5067737 +1
Ge -0.18615099 +1 -0.3020431 +1 2.4378532 +1
Ge -0.19263580 +1 2.2856982 +1 -0.9752992 +1
Ge 0.86082992 +1 -0.8881373 +1 6.4208678 +1
Ge 0.85242808 +1 -2.5490633 +1 2.4763934 +1
Ge 0.86082575 +1 -5.1339298 +1 5.8903224 +1
Ge -2.12289803 +1 3.7458318 +1 -1.4972584 +1
Ge -2.11778366 +1 -3.1540150 +1 -2.5080428 +1
Ge -2.10898729 +1 -0.5845286 +1 3.9730230 +1
Ge -1.07259215 +1 -3.7423427 +1 1.4760817 +1
Ge -1.06003429 +1 -5.4150574 +1 7.4284467 +1
Ge -1.06794923 +1 0.5743016 +1 5.8972261 +1
Ge 1.73994200 +1 0.8934040 +1 3.4380834 +1
Ge 1.72886968 +1 2.5679288 +1 -2.5121938 +1
Ge 1.73684728 +1 -3.4225726 +1 -0.9831725 +1
Ge 2.57658329 +1 -0.0031033 +1 9.8775440 +1
Ge 5.80443164 +1 0.0241823 +1 -0.0227565 +1
Ge 6.41938945 +1 -2.8422279 +1 4.9204050 +1
Ge 3.86789128 +1 -2.8311123 +1 -4.9713913 +1
Ge 4.48925181 +1 2.8665488 +1 4.9299293 +1
Ge 7.73062298 +1 -5.6853411 +1 -0.0339026 +1
Ge 8.56766194 +1 -6.5797035 +1 6.4032156 +1
Ge 8.56238974 +1 0.3204942 +1 7.4140196 +1
Ge 8.55151981 +1 -2.2495805 +1 0.9326700 +1
Ge 5.58430881 +1 -1.9447226 +1 -1.5150540 +1
Ge 5.59123448 +1 -0.2853868 +1 2.4294429 +1
Ge 5.58404230 +1 2.3001080 +1 -0.9846335 +1
Ge 6.63547093 +1 -0.8728149 +1 6.4125129 +1
Ge 6.62935839 +1 -2.5323771 +1 2.4680104 +1
Ge 6.63744818 +1 -5.1197144 +1 5.8811273 +1
Ge 3.65288836 +1 3.7610510 +1 -1.5073134 +1
Ge 3.65931621 +1 -3.1399010 +1 -2.5178914 +1
Ge 3.66694847 +1 -0.5692893 +1 3.9636142 +1
Ge 4.70443194 +1 -3.7268194 +1 1.4668304 +1
Ge 4.71589249 +1 -5.4015824 +1 7.4184891 +1
Ge 4.70764272 +1 0.5887984 +1 5.8883531 +1
Ge 7.51609853 +1 0.9089324 +1 3.4289947 +1
Ge 7.50496473 +1 2.5816867 +1 -2.5222393 +1
Ge 7.51182982 +1 -3.4077404 +1 -0.9922134 +1
Ge 8.35578063 +1 0.0125641 +1 9.8674463 +1
Tv 11.55019002 +1 0.0280525 +1 -0.0204458 +1
Tv -0.01615576 +1 0.0154456 +1 -9.8960230 +1
Tv -0.00099751 +1 8.5634599 +1 4.9548141 +1