SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1395
            [topology] => 4<sup>4</sup>T112
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4994]
            [space_group] => I2
            [pearson] => mS16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T112
            [sp_atoms] => 
            [caid] => 386
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.490
            [e_gap] => 
            [energy] => 1.003
            [bulk_mod] => 400.4
            [shear_mod] => 459.9
            [vicker_hard] => 86.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1396
            [topology] => 4<sup>4</sup>T112
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4994]
            [space_group] => I2
            [pearson] => mS16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T112
            [sp_atoms] => 
            [caid] => 386
            [nn] => 1
            [name] => G72
            [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: 386

Topology: 4⁴T112

# of independent nodes (IN): 4
Transitivity: [4994]
Space Group: I2
Pearson: mS16
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
4⁴T112 (SACADA #386)		3.490		1.003	400.4	459.9	86.7	SACADA¹
G72								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9835.9146	433.2156	1273.7435	-0.0000	-0.0000	549.1300
433.2156	11989.0205	598.5918	0.0000	0.0000	16.2391
1273.7435	598.5918	9664.3321	0.0000	0.0000	-678.0394
-0.0000	0.0000	0.0000	4181.8923	-97.3911	0.0000
-0.0000	0.0000	0.0000	-97.3911	4860.3842	0.0000
549.1300	16.2391	-678.0394	-0.0000	0.0000	4354.3997

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