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Array
(
    [0] => Array
        (
            [id] => 1935
            [topology] => 4<sup>4</sup>T21-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4962]
            [space_group] => Pbca
            [pearson] => oP32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T21-CA
            [sp_atoms] => 
            [caid] => 656
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.435
            [e_gap] => 
            [energy] => 0.224
            [bulk_mod] => 410.2
            [shear_mod] => 481.9
            [vicker_hard] => 91.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1936
            [topology] => 4<sup>4</sup>T21-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4962]
            [space_group] => Pbca
            [pearson] => oP32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T21-CA
            [sp_atoms] => 
            [caid] => 656
            [nn] => 1
            [name] => 4<sup>4</sup>T21-CA
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2023_ActaCrystB_79
            [publ_year] => 2023
            [ref] => doi:&nbsp;<a href="http://doi.org/10.1107/S205252062300255X" target="_blank">10.1107/S205252062300255X</a>
        )

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

SACADA Database Code: 656

Topology: 44T21-CA

# of independent nodes (IN): 4
Transitivity: [4962]
Space Group: Pbca
Pearson: oP32
Coordination Number (CN): 4

Year: 2023

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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
44T21-CA (SACADA #656)3.4350.224410.2481.991.1SACADA¹
44T21-CAdoi: 10.1107/S205252062300255X 
Elasticity tensor (kBar)¹

10317.4744703.9614176.0910-0.00000.00000.0000
703.961411427.8642879.71030.0000-0.00000.0000
176.0910879.710311753.8969-0.0000-0.00000.0000
-0.0000-0.0000-0.00004413.6754-0.0000-0.0000
-0.00000.0000-0.0000-0.00005134.1387-0.0000
0.00000.00000.0000-0.0000-0.00004113.6041

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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