SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 690
            [topology] => cbs-3,4-C2m
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => cbs-3,4-C2m
            [sp_atoms] => 
            [caid] => 150
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.070
            [e_gap] => 
            [energy] => 0.871
            [bulk_mod] => 346.8
            [shear_mod] => 283.1
            [vicker_hard] => 41.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 691
            [topology] => cbs-3,4-C2m
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => C2/m
            [pearson] => mS16
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => cbs-3,4-C2m
            [sp_atoms] => 
            [caid] => 150
            [nn] => 1
            [name] => mC16-carbon
            [pressure] => 
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 347.5
            [shear_mod] => 290.5
            [vicker_hard] => 41.6
            [ref_file] => /References/2014_JSupHardMat_36_257
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 150

Topology: cbs-3,4-C2m

# of independent nodes (IN): 2
Transitivity: -
Space Group: C2/m
Pearson: mS16
Coordination Number (CN): 3, 4 (1:1)

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
cbs-3,4-C2m (SACADA #150)		3.070		0.871	346.8	283.1	41.1	SACADA¹
mC16-carbon			Metal		347.5	290.5	41.6	doi: 10.3103/s1063457614040042

Elasticity tensor (kBar)¹

5185.5430	332.8057	862.0559	7.9115	-0.1837	-60.2911
332.8057	11257.6459	1964.2126	-7.1635	-1.8256	148.6476
862.0559	1964.2126	10994.5222	12.5579	3.2254	-600.7242
7.9115	-7.1635	12.5579	1639.1294	-322.3876	-1.5154
-0.1837	-1.8256	3.2254	-322.3876	4980.8458	1.8888
-60.2911	148.6476	-600.7242	-1.5154	1.8888	1446.7249

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