SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1344
            [topology] => 4<sup>7</sup>T22
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(12)(10)6]
            [space_group] => P21/m
            [pearson] => mP14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T22
            [sp_atoms] => 
            [caid] => 361
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.419
            [e_gap] => 
            [energy] => 0.674
            [bulk_mod] => 409.2
            [shear_mod] => 466.1
            [vicker_hard] => 87.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1345
            [topology] => 4<sup>7</sup>T22
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(12)(10)6]
            [space_group] => P21/m
            [pearson] => mP14
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T22
            [sp_atoms] => 
            [caid] => 361
            [nn] => 1
            [name] => G12
            [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: 361

Topology: 4⁷T22

# of independent nodes (IN): 7
Transitivity: [7(12)(10)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
4⁷T22 (SACADA #361)		3.419		0.674	409.2	466.1	87.7	SACADA¹
G12								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10238.2592	896.3909	855.9844	0.0000	0.0000	-214.1573
896.3909	10987.8706	487.5045	0.0000	0.0000	318.6949
855.9844	487.5045	11131.1236	-0.0000	-0.0000	-182.6344
0.0000	0.0000	-0.0000	4853.5595	408.1483	0.0000
0.0000	0.0000	-0.0000	408.1483	4540.8090	-0.0000
-214.1573	318.6949	-182.6344	0.0000	-0.0000	3978.3081

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