SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1631
            [topology] => 4<sup>3</sup>T187
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3883]
            [space_group] => C2/c
            [pearson] => mS24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T187
            [sp_atoms] => 
            [caid] => 504
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.320
            [e_gap] => 
            [energy] => 0.978
            [bulk_mod] => 382.1
            [shear_mod] => 400.5
            [vicker_hard] => 73.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1632
            [topology] => 4<sup>3</sup>T187
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3883]
            [space_group] => C2/c
            [pearson] => mS24
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T187
            [sp_atoms] => 
            [caid] => 504
            [nn] => 1
            [name] => G217
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 504

Topology: 4³T187

# of independent nodes (IN): 3
Transitivity: [3883]
Space Group: C2/c
Pearson: mS24
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4³T187 (SACADA #504)		3.320		0.978	382.1	400.5	73.5	SACADA¹
G217								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9554.9218	860.4384	857.0890	0.0000	-0.0000	620.3190
860.4384	8433.4334	757.2411	-0.0000	0.0000	-253.3970
857.0890	757.2411	11751.1022	-0.0000	0.0000	-366.9321
0.0000	-0.0000	-0.0000	3008.3198	-70.1114	0.0000
-0.0000	0.0000	0.0000	-70.1114	3610.0035	0.0000
620.3190	-253.3970	-366.9321	0.0000	0.0000	4685.2406

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