SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 856
            [topology] => 3<sup>2</sup>,4T203
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP36
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T203
            [sp_atoms] => 
            [caid] => 198
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.257
            [e_gap] => 
            [energy] => 0.663
            [bulk_mod] => 262.3
            [shear_mod] => 211.1
            [vicker_hard] => 30.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 857
            [topology] => 3<sup>2</sup>,4T203
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP36
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T203
            [sp_atoms] => 
            [caid] => 198
            [nn] => 1
            [name] => h-Carbon
            [pressure] => 0-20
            [density] => 2.30
            [e_gap] => 2.13
            [energy] => 
            [bulk_mod] => 267.1
            [shear_mod] => 221.5
            [vicker_hard] => 34.0
            [ref_file] => /References/2015_Carbon_91_518
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 198

Topology: 3²,4T203

# of independent nodes (IN): 3
Transitivity: -
Space Group: P63/mcm
Pearson: hP36
Coordination Number (CN): 3, 4 (2:1)

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T203 (SACADA #198)		2.257		0.663	262.3	211.1	30.0	SACADA¹
h-Carbon	0-20	2.30	2.13		267.1	221.5	34.0	doi: 10.1016/j.carbon.2015.05.027

Elasticity tensor (kBar)¹

4439.7391	1684.5110	640.8152	-0.0000	0.0000	0.0000
1684.5110	4439.7391	640.8152	0.0000	-0.0000	-0.0000
640.8152	640.8152	9516.6721	-0.0000	0.0000	0.0000
-0.0000	0.0000	-0.0000	1377.6140	-0.0000	-0.0000
0.0000	0.0000	0.0000	-0.0000	2415.5047	-0.0000
0.0000	-0.0000	0.0000	-0.0000	-0.0000	2415.5047

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