SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 624
            [topology] => cbs-3,4-Pnma
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2542]
            [space_group] => Cmcm
            [pearson] => oS16
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => cbs-3,4-Pnma
            [sp_atoms] => 
            [caid] => 134
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.128
            [e_gap] => 
            [energy] => 0.253
            [bulk_mod] => 351.2
            [shear_mod] => 281.2
            [vicker_hard] => 39.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 625
            [topology] => cbs-3,4-Pnma
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2542]
            [space_group] => Cmcm
            [pearson] => oS16
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => cbs-3,4-Pnma
            [sp_atoms] => 
            [caid] => 134
            [nn] => 1
            [name] => 3D-(5,0)
            [pressure] => 
            [density] => 3.20
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 352.5
            [shear_mod] => 285.5
            [vicker_hard] => 40.9
            [ref_file] => /References/2011_ACSNano_7226
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 626
            [topology] => cbs-3,4-Pnma
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2542]
            [space_group] => Cmcm
            [pearson] => oS16
            [cn] => 3, 4 (1:1)
            [Year] => 2011
            [cn_sort] => 003-004-001-001-
            [topology_str] => cbs-3,4-Pnma
            [sp_atoms] => 
            [caid] => 134
            [nn] => 2
            [name] => mC16-carbon
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2014_JSupHardMat_36_257
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 134

Topology: cbs-3,4-Pnma

# of independent nodes (IN): 2
Transitivity: [2542]
Space Group: Cmcm
Pearson: oS16
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
cbs-3,4-Pnma (SACADA #134)		3.128		0.253	351.2	281.2	39.6	SACADA¹
3D-(5,0)		3.20			352.5	285.5	40.9	doi: 10.1021/nn202053t
mC16-carbon								doi: 10.3103/s1063457614040042

Elasticity tensor (kBar)¹

5545.6792	650.9021	52.0305	0.0000	0.0000	0.0000
650.9021	11877.3498	1536.1102	-0.0000	0.0000	-0.0000
52.0305	1536.1102	12281.2807	0.0000	-0.0000	-0.0000
0.0000	-0.0000	0.0000	979.0191	-0.0000	-0.0000
0.0000	-0.0000	0.0000	-0.0000	4959.3899	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	1892.5621

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