xxx 
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
            [sp_atoms] => 
            [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
            [sp_atoms] => 
            [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] => 
        )

)
General information SACADA Check your allotrope Apps Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 

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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Style:  Wireframe   Capped sticks   Spacefill   Ball&Sticks
Labels:  No Labels   All Atoms
Translations:  {1x1x1}   {2x2x2}  {3x3x3}
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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)3.4381.075399.6396.270.8SACADA¹
iceXII-carbon3.382.01373.585.5doi: 10.1021/jp5080048 
Elasticity tensor (kBar)¹

10523.66871553.86551280.6302-0.0000-0.00000.0000
1553.865510523.66871280.63020.00000.0000-0.0000
1280.63021280.63027264.6839-0.0000-0.00000.0000
-0.00000.0000-0.00004574.8334-0.0000-0.0000
-0.00000.0000-0.0000-0.00003676.68610.0000
0.0000-0.00000.0000-0.0000-0.00003676.6858

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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© 2016 – 2025 SCTMS  Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 
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