SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 587
            [topology] => mjb
            [link_rcsr] => http://rcsr.net/nets/mjb
            [in_col] => 2
            [transitivity] => [2343]
            [space_group] => P4/mmm
            [pearson] => tP8
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => mjb
            [sp_atoms] => 
            [caid] => 119
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.349
            [e_gap] => 
            [energy] => 0.848
            [bulk_mod] => 275.0
            [shear_mod] => 127.2
            [vicker_hard] => 17.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 588
            [topology] => mjb
            [link_rcsr] => http://rcsr.net/nets/mjb
            [in_col] => 2
            [transitivity] => [2343]
            [space_group] => P4/mmm
            [pearson] => tP8
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => mjb
            [sp_atoms] => 
            [caid] => 119
            [nn] => 1
            [name] => 3D-(4,4)
            [pressure] => 
            [density] => 2.344
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 277.6
            [shear_mod] => 140.4
            [vicker_hard] => 79.8
            [ref_file] => /References/2011_ACSNano_7226
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 589
            [topology] => mjb
            [link_rcsr] => http://rcsr.net/nets/mjb
            [in_col] => 2
            [transitivity] => [2343]
            [space_group] => P4/mmm
            [pearson] => tP8
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => mjb
            [sp_atoms] => 
            [caid] => 119
            [nn] => 2
            [name] => Squaroglitter
            [pressure] => 
            [density] => 2.32
            [e_gap] => 1.0
            [energy] => 
            [bulk_mod] => 260
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_JCTC_asap_Bucknum
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 119

Topology: mjb

# of independent nodes (IN): 2
Transitivity: [2343]
Space Group: P4/mmm
Pearson: tP8
Coordination Number (CN): 3, 4 (1:1)

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
mjb (SACADA #119)		2.349		0.848	275.0	127.2	17.2	SACADA¹
3D-(4,4)		2.344			277.6	140.4	79.8	doi: 10.1021/nn202053t
Squaroglitter		2.32	1.0		260			doi: 10.1021/ct4004367

Elasticity tensor (kBar)¹

5745.9053	924.6154	665.8784	0.0000	-0.0000	-0.0000
924.6154	5745.9053	665.8784	-0.0000	-0.0000	0.0000
665.8784	665.8784	9202.2666	0.0000	0.0000	-0.0000
0.0000	-0.0000	0.0000	90.9209	-0.0000	-0.0000
-0.0000	-0.0000	0.0000	-0.0000	2245.6113	0.0000
-0.0000	0.0000	-0.0000	-0.0000	0.0000	2245.6113

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