xxx 
Array
(
    [0] => Array
        (
            [id] => 1375
            [topology] => 4<sup>6</sup>T31
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(10)1]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T31
            [sp_atoms] => 
            [caid] => 376
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.239
            [e_gap] => 
            [energy] => 1.022
            [bulk_mod] => 363.1
            [shear_mod] => 370.0
            [vicker_hard] => 67.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1376
            [topology] => 4<sup>6</sup>T31
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(10)1]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T31
            [sp_atoms] => 
            [caid] => 376
            [nn] => 1
            [name] => G52
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

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

SACADA Database Code: 376

Topology: 46T31

# of independent nodes (IN): 6
Transitivity: [6(13)(10)1]
Space Group: P-1
Pearson: aP12
Coordination Number (CN): 4

Year: 2017

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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
46T31 (SACADA #376)3.2391.022363.1370.067.0SACADA¹
G52doi: 10.1002/cphc.201700151 
Elasticity tensor (kBar)¹

7823.26951622.71931281.4678294.4292-34.8685-196.9841
1622.71939305.25401044.687052.7828-100.1623-31.8494
1281.46781044.68707781.8000-35.7337265.623091.0264
294.429252.7828-35.73374172.3652-34.5481-86.2578
-34.8685-100.1623265.6230-34.54813619.4504-414.6806
-196.9841-31.849491.0264-86.2578-414.68063813.8607

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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