SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1447
            [topology] => 4<sup>4</sup>T116
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4773]
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T116
            [sp_atoms] => 
            [caid] => 412
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.313
            [e_gap] => 
            [energy] => 0.868
            [bulk_mod] => 367.2
            [shear_mod] => 381.8
            [vicker_hard] => 69.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1448
            [topology] => 4<sup>4</sup>T116
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4773]
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T116
            [sp_atoms] => 
            [caid] => 412
            [nn] => 1
            [name] => G107
            [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: 412

Topology: 4⁴T116

# of independent nodes (IN): 4
Transitivity: [4773]
Space Group: C2/m
Pearson: mS16
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
4⁴T116 (SACADA #412)		3.313		0.868	367.2	381.8	69.8	SACADA¹
G107								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10421.6886	472.9248	443.4196	0.0000	0.0000	825.3845
472.9248	10462.5664	773.2247	0.0000	0.0000	-9.3833
443.4196	773.2247	8872.0028	0.0000	0.0000	224.1829
0.0000	0.0000	0.0000	4121.7761	359.0655	-0.0000
0.0000	0.0000	0.0000	359.0655	3779.1120	-0.0000
825.3845	-9.3833	224.1829	-0.0000	-0.0000	2418.3559

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