SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 701
            [topology] => 3<sup>2</sup>,4T96
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3431]
            [space_group] => Imma
            [pearson] => oI20
            [cn] => 3, 4 (4:1)
            [Year] => 2013
            [cn_sort] => 003-004-004-001-
            [topology_str] => 3<sup>2</sup>,4T96
            [sp_atoms] => 
            [caid] => 155
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 1.954
            [e_gap] => 
            [energy] => 0.679
            [bulk_mod] => 214.0
            [shear_mod] => 113.9
            [vicker_hard] => 14.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 702
            [topology] => 3<sup>2</sup>,4T96
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3431]
            [space_group] => Imma
            [pearson] => oI20
            [cn] => 3, 4 (4:1)
            [Year] => 2013
            [cn_sort] => 003-004-004-001-
            [topology_str] => 3<sup>2</sup>,4T96
            [sp_atoms] => 
            [caid] => 155
            [nn] => 1
            [name] => ZGM-20
            [pressure] => 
            [density] => 1.93
            [e_gap] => 1.06
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_AdvFunctMater
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 155

Topology: 3²,4T96

# of independent nodes (IN): 3
Transitivity: [3431]
Space Group: Imma
Pearson: oI20
Coordination Number (CN): 3, 4 (4:1)

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3²,4T96 (SACADA #155)		1.954		0.679	214.0	113.9	14.2	SACADA¹
ZGM-20		1.93	1.06					doi: 10.1002/adfm.201301077

Elasticity tensor (kBar)¹

8905.5026	773.3893	577.0618	0.6811	0.1079	0.2000
773.3893	2824.2652	2313.7096	1.0416	-1.9174	0.4126
577.0618	2313.7096	2217.3720	-0.4942	3.6445	0.1749
0.6811	1.0416	-0.4942	2203.9883	3.4241	0.0275
0.1079	-1.9174	3.6445	3.4241	1913.8776	1.8868
0.2000	0.4126	0.1749	0.0275	1.8868	1852.0983

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