SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 831
            [topology] => 4<sup>3</sup>T87
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3785]
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T87
            [sp_atoms] => 
            [caid] => 188
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.420
            [e_gap] => 
            [energy] => 0.729
            [bulk_mod] => 424.5
            [shear_mod] => 457.8
            [vicker_hard] => 84.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 832
            [topology] => 4<sup>3</sup>T87
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3785]
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T87
            [sp_atoms] => 
            [caid] => 188
            [nn] => 1
            [name] => (R2L)2
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/1997_bct_C4first
            [publ_year] => 1997
            [ref] => 
        )

    [2] => Array
        (
            [id] => 833
            [topology] => 4<sup>3</sup>T87
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3785]
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 4
            [Year] => 1997
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T87
            [sp_atoms] => 
            [caid] => 188
            [nn] => 2
            [name] => Z-carbon-9
            [pressure] => 
            [density] => 
            [e_gap] => 2.86
            [energy] => 
            [bulk_mod] => 442
            [shear_mod] => 
            [vicker_hard] => 90.2
            [ref_file] => /References/2012_JAmChemSoc_134_7530
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 188

Topology: 4³T87

# of independent nodes (IN): 3
Transitivity: [3785]
Space Group: Cmcm
Pearson: oS24
Coordination Number (CN): 4

Year: 1997

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4³T87 (SACADA #188)		3.420		0.729	424.5	457.8	84.9	SACADA¹
(R2L)2								doi: 10.1016/S0379-6779(97)81165-4
Z-carbon-9			2.86		442		90.2	doi: 10.1021/ja301582d

Elasticity tensor (kBar)¹

12181.7601	905.2423	423.4585	-0.0000	0.0000	0.0000
905.2423	10439.4518	1189.4308	-0.0000	-0.0000	-0.0000
423.4585	1189.4308	10590.4672	0.0000	0.0000	0.0000
-0.0000	-0.0000	0.0000	4918.0268	0.0000	-0.0000
0.0000	-0.0000	0.0000	0.0000	3452.3182	0.0000
0.0000	-0.0000	0.0000	-0.0000	0.0000	4579.6579

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