SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 545
            [topology] => bcp-3,3,-I-4m2
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2332]
            [space_group] => I-4m2
            [pearson] => tI12
            [cn] => 3
            [Year] => 2001
            [cn_sort] => 003-
            [topology_str] => bcp-3,3,-I-4m2
            [sp_atoms] => 
            [caid] => 104
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.251
            [e_gap] => 
            [energy] => 1.781
            [bulk_mod] => -
            [shear_mod] => -
            [vicker_hard] => -
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 546
            [topology] => bcp-3,3,-I-4m2
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2332]
            [space_group] => I-4m2
            [pearson] => tI12
            [cn] => 3
            [Year] => 2001
            [cn_sort] => 003-
            [topology_str] => bcp-3,3,-I-4m2
            [sp_atoms] => 
            [caid] => 104
            [nn] => 1
            [name] => 6(3)1-1a
            [pressure] => 
            [density] => 2.18
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2001_ChemPhysLet_337_36
            [publ_year] => 2001
            [ref] => 
        )

)

SACADA Database Code: 104

Topology: bcp-3,3,-I-4m2

# of independent nodes (IN): 2
Transitivity: [2332]
Space Group: I-4m2
Pearson: tI12
Coordination Number (CN): 3

Year: 2001

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
bcp-3,3,-I-4m2 (SACADA #104)		2.251		1.781	-	-	-	SACADA¹
6(3)1-1a		2.18						doi: 10.1016/S0009-2614(01)00126-9

Elasticity tensor (kBar)¹

7340.7856	1542.0360	724.3290	0.0000	0.0000	-0.0000
1542.0360	7340.7856	724.3290	-0.0000	-0.0000	0.0000
724.3290	724.3290	933.2509	-0.0000	-0.0000	0.0000
0.0000	-0.0000	-0.0000	699.2574	-0.0000	0.0000
0.0000	-0.0000	-0.0000	-0.0000	-1677.8932	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	-1677.9152

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