SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1155
            [topology] => 4<sup>7</sup>T8
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(12)(11)6]
            [space_group] => C2/m
            [pearson] => mS28
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T8
            [sp_atoms] => 
            [caid] => 281
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.459
            [e_gap] => 
            [energy] => 0.697
            [bulk_mod] => 426.9
            [shear_mod] => 476.3
            [vicker_hard] => 89.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1156
            [topology] => 4<sup>7</sup>T8
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(12)(11)6]
            [space_group] => C2/m
            [pearson] => mS28
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T8
            [sp_atoms] => 
            [caid] => 281
            [nn] => 1
            [name] => 14C
            [pressure] => 20
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_PhysRev_B_88_014102
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 281

Topology: 4⁷T8

# of independent nodes (IN): 7
Transitivity: [7(12)(11)6]
Space Group: C2/m
Pearson: mS28
Coordination Number (CN): 4

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁷T8 (SACADA #281)		3.459		0.697	426.9	476.3	89.2	SACADA¹
14C	20							doi: 10.1103/PhysRevB.88.014102

Elasticity tensor (kBar)¹

9679.5187	684.5985	1483.0047	-0.0000	0.0000	-15.8002
684.5985	11426.9638	975.1953	-0.0000	0.0000	-296.8689
1483.0047	975.1953	11111.8918	0.0000	-0.0000	667.1988
-0.0000	-0.0000	0.0000	4136.5842	-181.0328	-0.0000
0.0000	0.0000	-0.0000	-181.0328	5431.5330	0.0000
-15.8002	-296.8689	667.1988	-0.0000	0.0000	4688.0489

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