SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 583
            [topology] => thj
            [link_rcsr] => http://rcsr.net/nets/thj
            [in_col] => 2
            [transitivity] => [2342]
            [space_group] => I212121
            [pearson] => oI8
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => thj
            [sp_atoms] => 
            [caid] => 117
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.436
            [e_gap] => 
            [energy] => 2.115
            [bulk_mod] => 383.5
            [shear_mod] => 390.0
            [vicker_hard] => 70.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 584
            [topology] => thj
            [link_rcsr] => http://rcsr.net/nets/thj
            [in_col] => 2
            [transitivity] => [2342]
            [space_group] => I212121
            [pearson] => oI8
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => thj
            [sp_atoms] => 
            [caid] => 117
            [nn] => 1
            [name] => J
            [pressure] => 
            [density] => 3.391
            [e_gap] => 1.5
            [energy] => 
            [bulk_mod] => 330.6
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2004_PhysRev_B_70_045101
            [publ_year] => 2004
            [ref] => 
        )

)

SACADA Database Code: 117

Topology: thj

# of independent nodes (IN): 2
Transitivity: [2342]
Space Group: I212121
Pearson: oI8
Coordination Number (CN): 4

Year: 2004

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
thj (SACADA #117)		3.436		2.115	383.5	390.0	70.6	SACADA¹
J		3.391	1.5		330.6			doi: 10.1103/PhysRevB.70.045101

Elasticity tensor (kBar)¹

10943.8332	46.3566	1676.8860	0.0000	0.0000	-0.0000
46.3566	12218.1393	991.1068	0.0000	0.0000	0.0000
1676.8860	991.1068	6620.2054	0.0000	0.0000	0.0000
-0.0000	0.0000	0.0000	3897.9902	-0.0000	-0.0000
0.0000	0.0000	0.0000	-0.0000	3691.5640	-0.0000
-0.0000	0.0000	0.0000	-0.0000	0.0000	3409.5833

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