SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 560
            [topology] => fsd-3,4-I4/mcm
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2332]
            [space_group] => I4/mcm
            [pearson] => tl24
            [cn] => 3, 4 (1:2)
            [Year] => 2015
            [cn_sort] => 003-004-001-002-
            [topology_str] => fsd-3,4-I4/mcm
            [sp_atoms] => 
            [caid] => 109
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.606
            [e_gap] => 
            [energy] => 0.746
            [bulk_mod] => 299.0
            [shear_mod] => 216.7
            [vicker_hard] => 26.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 561
            [topology] => fsd-3,4-I4/mcm
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2332]
            [space_group] => I4/mcm
            [pearson] => tl24
            [cn] => 3, 4 (1:2)
            [Year] => 2015
            [cn_sort] => 003-004-001-002-
            [topology_str] => fsd-3,4-I4/mcm
            [sp_atoms] => 
            [caid] => 109
            [nn] => 1
            [name] => bct-C12
            [pressure] => 
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 315.9
            [shear_mod] => 225.4
            [vicker_hard] => 31.6
            [ref_file] => /References/2015_ScientificReports_5_10713
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 109

Topology: fsd-3,4-I4/mcm

# of independent nodes (IN): 2
Transitivity: [2332]
Space Group: I4/mcm
Pearson: tl24
Coordination Number (CN): 3, 4 (1:2)

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
fsd-3,4-I4/mcm (SACADA #109)		2.606		0.746	299.0	216.7	26.4	SACADA¹
bct-C12			Metal		315.9	225.4	31.6	doi: 10.1038/srep10713

Elasticity tensor (kBar)¹

5645.3392	1030.6562	801.9977	-2.6530	0.7496	0.1767
1030.6562	5668.0092	809.2401	5.0966	-1.7676	0.2256
801.9977	809.2401	11514.3360	5.0597	1.0276	-0.5143
-2.6530	5.0966	5.0597	663.2044	-1.4429	0.2596
0.7496	-1.7676	1.0276	-1.4429	2825.0560	0.2523
0.1767	0.2256	-0.5143	0.2596	0.2523	2824.7160

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