SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1517
            [topology] => cfe
            [link_rcsr] => http://rcsr.net/nets/cfe
            [in_col] => 3
            [transitivity] => [3443]
            [space_group] => R-3m
            [pearson] => hR18
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => cfe
            [sp_atoms] => 
            [caid] => 447
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.545
            [e_gap] => 
            [energy] => 0.579
            [bulk_mod] => 450.1
            [shear_mod] => 531.8
            [vicker_hard] => 100.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1518
            [topology] => cfe
            [link_rcsr] => http://rcsr.net/nets/cfe
            [in_col] => 3
            [transitivity] => [3443]
            [space_group] => R-3m
            [pearson] => hR18
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => cfe
            [sp_atoms] => 
            [caid] => 447
            [nn] => 1
            [name] => G153
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 447

Topology: cfe

# of independent nodes (IN): 3
Transitivity: [3443]
Space Group: R-3m
Pearson: hR18
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
cfe (SACADA #447)		3.545		0.579	450.1	531.8	100.7	SACADA¹
G153								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

12045.6867	1067.8323	321.4576	0.2052	179.0637	2.0258
1067.8323	12047.2056	319.4254	1.2509	-180.0046	-0.6167
321.4576	319.4254	13002.1429	-1.7947	0.7022	0.3707
0.2052	1.2509	-1.7947	5484.9784	-1.0117	180.2015
179.0637	-180.0046	0.7022	-1.0117	4735.6309	2.6707
2.0258	-0.6167	0.3707	180.2015	2.6707	4739.8523

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