SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 491
            [topology] => baa
            [link_rcsr] => http://rcsr.net/nets/baa
            [in_col] => 2
            [transitivity] => [2221]
            [space_group] => I-42d
            [pearson] => tI12
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => baa
            [caid] => 91
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.438
            [e_gap] => 
            [energy] => 1.075
            [bulk_mod] => 399.6
            [shear_mod] => 396.2
            [vicker_hard] => 70.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 492
            [topology] => baa
            [link_rcsr] => http://rcsr.net/nets/baa
            [in_col] => 2
            [transitivity] => [2221]
            [space_group] => I-42d
            [pearson] => tI12
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => baa
            [caid] => 91
            [nn] => 1
            [name] => iceXII-carbon
            [pressure] => 
            [density] => 3.38
            [e_gap] => 2.01
            [energy] => 
            [bulk_mod] => 373.5
            [shear_mod] => 
            [vicker_hard] => 85.5
            [ref_file] => /References/2014_JPCC_27502_Ice_Carbon
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 91

Topology: baa

# of independent nodes (IN): 2
Transitivity: [2221]
Space Group: I-42d
Pearson: tI12
Coordination Number (CN): 4

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
baa (SACADA #91)		3.438		1.075	399.6	396.2	70.8	SACADA¹
iceXII-carbon		3.38	2.01		373.5		85.5	doi: 10.1021/jp5080048

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