SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 853
            [topology] => 3<sup>2</sup>,4T202
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => Pn-3m
            [pearson] => cP56
            [cn] => 3, 4 (6:1)
            [Year] => 2009
            [cn_sort] => 003-004-006-001-
            [topology_str] => 3<sup>2</sup>,4T202
            [sp_atoms] => 
            [caid] => 197
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.123
            [e_gap] => 
            [energy] => 1.267
            [bulk_mod] => 91.2
            [shear_mod] => 60.5
            [vicker_hard] => 6.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 854
            [topology] => 3<sup>2</sup>,4T202
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => Pn-3m
            [pearson] => cP56
            [cn] => 3, 4 (6:1)
            [Year] => 2009
            [cn_sort] => 003-004-006-001-
            [topology_str] => 3<sup>2</sup>,4T202
            [sp_atoms] => 
            [caid] => 197
            [nn] => 1
            [name] => AHD C28 (2-fold)
            [pressure] => 
            [density] => 2.18
            [e_gap] => 1.31
            [energy] => 
            [bulk_mod] => 122.8
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2009_ChemPhysLett_473_108
            [publ_year] => 2009
            [ref] => 
        )

    [2] => Array
        (
            [id] => 855
            [topology] => 3<sup>2</sup>,4T202
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => Pn-3m
            [pearson] => cP56
            [cn] => 3, 4 (6:1)
            [Year] => 2009
            [cn_sort] => 003-004-006-001-
            [topology_str] => 3<sup>2</sup>,4T202
            [sp_atoms] => 
            [caid] => 197
            [nn] => 2
            [name] => 
            [pressure] => 
            [density] => 2.18
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 122.8
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2010_JSuperhardMat_32_67
            [publ_year] => 2010
            [ref] => 
        )

)

SACADA Database Code: 197

Topology: 3²,4T202

# of independent nodes (IN): 3
Transitivity: -
Space Group: Pn-3m
Pearson: cP56
Coordination Number (CN): 3, 4 (6:1)

Year: 2009

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T202 (SACADA #197)		2.123		1.267	91.2	60.5	6.9	SACADA¹
AHD C28 (2-fold)		2.18	1.31		122.8			doi: 10.1016/j.cplett.2009.03.033
		2.18			122.8			doi: 10.3103/s1063457610020012

Elasticity tensor (kBar)¹

1433.4388	652.1615	652.1615	0.0000	-0.0000	0.0000
652.1615	1433.4388	652.1615	-0.0000	0.0000	-0.0000
652.1615	652.1615	1433.4388	-0.0000	0.0000	-0.0000
-0.0000	-0.0000	-0.0000	810.7447	0.0000	0.0000
-0.0000	0.0000	-0.0000	0.0000	810.7447	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	810.7447

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