SACADA 3D

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            [id] => 410
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            [ref_file] => /References/2014_J_Exp_Theor_Physics_119_1_101
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SACADA Database Code: 70

Topology: unb

# of independent nodes (IN): 1
Transitivity: [1332]
Space Group: R-3m
Pearson: hR18
Coordination Number (CN): 4

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
unb (SACADA #70)		3.346		0.563	177.1	203.8	38.4	SACADA¹
unb								doi: 10.1524/zkri.2013.1620
LA9								doi: 10.1134/s1063776114060090
Rh6-II								doi: 10.1038/srep04339
Rh6-II								doi: 10.1186/s40679-016-0024-z
Rh6-II								doi: 10.1016/j.carbon.2016.02.056

Elasticity tensor (kBar)¹

11269.6041	1397.2648	-331.1598	2.0047	642.0721	1.3859
1397.2648	11242.1198	-335.7461	0.5412	-639.6864	-0.7478
-331.1598	-335.7461	7918.3937	8.6056	7.2223	0.4411
2.0047	0.5412	8.6056	4939.4911	6.2760	639.8494
642.0721	-639.6864	7.2223	6.2760	2769.1432	3.9320
1.3859	-0.7478	0.4411	639.8494	3.9320	2768.0065

¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy and properties of carbon allotropes.

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Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976