SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 277
            [topology] => pcb
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => Im-3m
            [pearson] => cI80
            [cn] => 2, 4 (4:1)
            [Year] => 2012
            [cn_sort] => 002-004-004-001-
            [topology_str] => pcb
            [sp_atoms] => +
            [caid] => 42
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => .728
            [e_gap] => 
            [energy] => 1.816
            [bulk_mod] => 59.1
            [shear_mod] => 7.3
            [vicker_hard] => 1.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 278
            [topology] => pcb
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => Im-3m
            [pearson] => cI80
            [cn] => 2, 4 (4:1)
            [Year] => 2012
            [cn_sort] => 002-004-004-001-
            [topology_str] => pcb
            [sp_atoms] => +
            [caid] => 42
            [nn] => 1
            [name] => supercubane C80
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_JPhysChemC_116_25015_25021
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 42

Topology: pcb (Allotrope with "sp" atoms)

# of independent nodes (IN): 1
Transitivity: [1222]
Space Group: Im-3m
Pearson: cI80
Coordination Number (CN): 2, 4 (4:1)

Year: 2012

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
pcb (SACADA #42)		.728		1.816	59.1	7.3	1.2	SACADA¹
supercubane C80								doi: 10.1021/jp3104479

Elasticity tensor (kBar)¹

670.5874	550.5378	550.5378	0.0000	-0.0000	0.0000
550.5378	670.5874	550.5378	-0.0000	0.0000	-0.0000
550.5378	550.5378	670.5874	0.0000	-0.0000	0.0000
0.0000	0.0000	0.0000	83.9110	-0.0000	-0.0000
-0.0000	0.0000	-0.0000	-0.0000	83.9110	0.0000
0.0000	-0.0000	0.0000	0.0000	0.0000	83.9110

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