SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 576
            [topology] => sqc326
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => Immm
            [pearson] => oI12
            [cn] => 3
            [Year] => 1999
            [cn_sort] => 003-
            [topology_str] => sqc326
            [sp_atoms] => 
            [caid] => 114
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.365
            [e_gap] => 
            [energy] => 1.047
            [bulk_mod] => -
            [shear_mod] => -
            [vicker_hard] => -
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 577
            [topology] => sqc326
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => Immm
            [pearson] => oI12
            [cn] => 3
            [Year] => 1999
            [cn_sort] => 003-
            [topology_str] => sqc326
            [sp_atoms] => 
            [caid] => 114
            [nn] => 1
            [name] => New polymorph
            [pressure] => 
            [density] => 2.4
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 234
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/1999_ChemPhysLet_312_536
            [publ_year] => 1999
            [ref] => 
        )

    [2] => Array
        (
            [id] => 578
            [topology] => sqc326
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => Immm
            [pearson] => oI12
            [cn] => 3
            [Year] => 1999
            [cn_sort] => 003-
            [topology_str] => sqc326
            [sp_atoms] => 
            [caid] => 114
            [nn] => 2
            [name] => 6(3)4-25
            [pressure] => 
            [density] => 2.41
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2001_ChemPhysLet_337_36
            [publ_year] => 2001
            [ref] => 
        )

)

SACADA Database Code: 114

Topology: sqc326

# of independent nodes (IN): 2
Transitivity: [2333]
Space Group: Immm
Pearson: oI12
Coordination Number (CN): 3

Year: 1999

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
sqc326 (SACADA #114)		2.365		1.047	-	-	-	SACADA¹
New polymorph		2.4	Metal		234			doi: 10.1016/s0009-2614(99)00943-4
6(3)4-25		2.41						doi: 10.1016/S0009-2614(01)00126-9

Elasticity tensor (kBar)¹

2909.3628	2906.2914	703.9581	-0.0000	-0.0000	-0.0000
2906.2914	5115.9278	1317.5336	-0.0000	0.0000	0.0000
703.9581	1317.5336	7270.5549	0.0000	-0.0000	0.0000
-0.0000	0.0000	0.0000	2003.1740	-0.0000	-0.0000
-0.0000	0.0000	-0.0000	-0.0000	1118.3942	0.0000
-0.0000	0.0000	0.0000	-0.0000	0.0000	-199.6960

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