SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 811
            [topology] => 3<sup>2</sup>,4T192
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3653]
            [space_group] => Fm-3
            [pearson] => cF240
            [cn] => 3, 4 (3:2)
            [Year] => 2008
            [cn_sort] => 003-004-003-002-
            [topology_str] => 3<sup>2</sup>,4T192
            [sp_atoms] => 
            [caid] => 180
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.641
            [e_gap] => 
            [energy] => 0.929
            [bulk_mod] => 9.4
            [shear_mod] => 3.5
            [vicker_hard] => 0.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 812
            [topology] => 3<sup>2</sup>,4T192
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3653]
            [space_group] => Fm-3
            [pearson] => cF240
            [cn] => 3, 4 (3:2)
            [Year] => 2008
            [cn_sort] => 003-004-003-002-
            [topology_str] => 3<sup>2</sup>,4T192
            [sp_atoms] => 
            [caid] => 180
            [nn] => 1
            [name] => C60 Polymers Model X
            [pressure] => 13
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2008_JAmChemSoc_130_4303
            [publ_year] => 2008
            [ref] => 
        )

)

SACADA Database Code: 180

Topology: 3²,4T192

# of independent nodes (IN): 3
Transitivity: [3653]
Space Group: Fm-3
Pearson: cF240
Coordination Number (CN): 3, 4 (3:2)

Year: 2008

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T192 (SACADA #180)		1.641		0.929	9.4	3.5	0.5	SACADA¹
C60 Polymers Model X	13							doi: 10.1021/ja076761k

Elasticity tensor (kBar)¹

106.5203	86.5919	86.5919	0.0000	0.0000	-0.0000
86.5919	106.5203	86.5919	-0.0000	-0.0000	0.0000
86.5919	86.5919	106.5203	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	76.0340	0.0000	-0.0000
0.0000	-0.0000	0.0000	0.0000	76.0340	-0.0000
-0.0000	0.0000	-0.0000	-0.0000	-0.0000	76.0340

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