SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1623
            [topology] => 4<sup>7</sup>T30
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(11)(11)6]
            [space_group] => P21/m
            [pearson] => mP14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T30
            [sp_atoms] => 
            [caid] => 500
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.439
            [e_gap] => 
            [energy] => 0.731
            [bulk_mod] => 405.9
            [shear_mod] => 452.5
            [vicker_hard] => 84.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1624
            [topology] => 4<sup>7</sup>T30
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(11)(11)6]
            [space_group] => P21/m
            [pearson] => mP14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T30
            [sp_atoms] => 
            [caid] => 500
            [nn] => 1
            [name] => G213
            [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: 500

Topology: 4⁷T30

# of independent nodes (IN): 7
Transitivity: [7(11)(11)6]
Space Group: P21/m
Pearson: mP14
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
4⁷T30 (SACADA #500)		3.439		0.731	405.9	452.5	84.7	SACADA¹
G213								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10898.0142	978.7320	839.3035	0.0000	-0.0000	195.2089
978.7320	10785.1908	502.1382	0.0000	-0.0000	-206.4975
839.3035	502.1382	10238.3722	0.0000	0.0000	20.6480
0.0000	0.0000	0.0000	5061.5137	-287.2000	-0.0000
-0.0000	-0.0000	0.0000	-287.2000	3947.4130	0.0000
195.2089	-206.4975	20.6480	-0.0000	0.0000	3909.2741

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