SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1221
            [topology] => 3<sup>4</sup>,4<sup>5</sup>T4
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(19)(13)3]
            [space_group] => Immm
            [pearson] => oI120
            [cn] => 3, 4 (7:8)
            [Year] => 2002
            [cn_sort] => 003-004-007-008-
            [topology_str] => 3<sup>4</sup>,4<sup>5</sup>T4
            [sp_atoms] => 
            [caid] => 308
            [nn] => 0
            [name] => polymerized
            [pressure] => 
            [density] => 2.361
            [e_gap] => 
            [energy] => 1.009
            [bulk_mod] => 189.4
            [shear_mod] => 127.8
            [vicker_hard] => 14.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1222
            [topology] => 3<sup>4</sup>,4<sup>5</sup>T4
            [link_rcsr] => 
            [in_col] => 9
            [transitivity] => [9(19)(13)3]
            [space_group] => Immm
            [pearson] => oI120
            [cn] => 3, 4 (7:8)
            [Year] => 2002
            [cn_sort] => 003-004-007-008-
            [topology_str] => 3<sup>4</sup>,4<sup>5</sup>T4
            [sp_atoms] => 
            [caid] => 308
            [nn] => 1
            [name] => fullerite
            [pressure] => 13
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 302
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2002_PhysRevB.65.224208
            [publ_year] => 2002
            [ref] => 
        )

)

SACADA Database Code: 308

Topology: 3⁴,4⁵T4

# of independent nodes (IN): 9
Transitivity: [9(19)(13)3]
Space Group: Immm
Pearson: oI120
Coordination Number (CN): 3, 4 (7:8)

Year: 2002

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
polymerized3⁴,4⁵T4 (SACADA #308)		2.361		1.009	189.4	127.8	14.7	SACADA¹
fullerite	13				302			doi: 10.1103/PhysRevB.65.224208

Elasticity tensor (kBar)¹

2514.7588	1054.9906	749.2401	-0.0000	0.0000	-0.0000
1054.9906	4877.6506	784.6713	-0.0000	0.0000	0.0000
749.2401	784.6713	5305.2339	0.0000	0.0000	0.0000
-0.0000	-0.0000	0.0000	1326.6228	-0.0000	-0.0000
0.0000	0.0000	0.0000	-0.0000	1702.0564	-0.0000
-0.0000	0.0000	0.0000	-0.0000	-0.0000	620.3157

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