SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 621
            [topology] => sqc6952
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2465]
            [space_group] => P4/mmm
            [pearson] => tP16
            [cn] => 3, 4 (1:1)
            [Year] => 2004
            [cn_sort] => 003-004-001-001-
            [topology_str] => sqc6952
            [sp_atoms] => 
            [caid] => 133
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.705
            [e_gap] => 
            [energy] => 1.106
            [bulk_mod] => 274.8
            [shear_mod] => 197.6
            [vicker_hard] => 23.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 622
            [topology] => sqc6952
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2465]
            [space_group] => P4/mmm
            [pearson] => tP16
            [cn] => 3, 4 (1:1)
            [Year] => 2004
            [cn_sort] => 003-004-001-001-
            [topology_str] => sqc6952
            [sp_atoms] => 
            [caid] => 133
            [nn] => 1
            [name] => (4,0)Dimer
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2004_JPhysCondMat_16_9083
            [publ_year] => 2004
            [ref] => 
        )

    [2] => Array
        (
            [id] => 623
            [topology] => sqc6952
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2465]
            [space_group] => P4/mmm
            [pearson] => tP16
            [cn] => 3, 4 (1:1)
            [Year] => 2004
            [cn_sort] => 003-004-001-001-
            [topology_str] => sqc6952
            [sp_atoms] => 
            [caid] => 133
            [nn] => 2
            [name] => 3D(4,0)-II
            [pressure] => 
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 267.52
            [shear_mod] => 190.54
            [vicker_hard] => 47.9
            [ref_file] => /References/2013_ScientificReports_3_1331
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 133

Topology: sqc6952

# of independent nodes (IN): 2
Transitivity: [2465]
Space Group: P4/mmm
Pearson: tP16
Coordination Number (CN): 3, 4 (1:1)

Year: 2004

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
sqc6952 (SACADA #133)		2.705		1.106	274.8	197.6	23.8	SACADA¹
(4,0)Dimer								doi: 10.1088/0953-8984/16/49/023
3D(4,0)-II			Metal		267.52	190.54	47.9	doi: 10.1038/srep01331

Elasticity tensor (kBar)¹

4464.6724	2038.5409	799.3336	0.0000	-0.0000	0.0000
2038.5409	4464.6724	799.3336	-0.0000	-0.0000	0.0000
799.3336	799.3336	9045.0332	-0.0000	-0.0000	0.0000
0.0000	0.0000	0.0000	1435.4402	-0.0000	0.0000
-0.0000	-0.0000	-0.0000	-0.0000	2190.2613	-0.0000
0.0000	0.0000	-0.0000	0.0000	-0.0000	2190.2613

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