SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 670
            [topology] => atv
            [link_rcsr] => http://rcsr.net/nets/atv
            [in_col] => 2
            [transitivity] => [2685]
            [space_group] => Cmmm
            [pearson] => oS24
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => atv
            [sp_atoms] => 
            [caid] => 143
            [nn] => 0
            [name] => G232
            [pressure] => 
            [density] => 3.312
            [e_gap] => 
            [energy] => 0.281
            [bulk_mod] => 400.7
            [shear_mod] => 399.9
            [vicker_hard] => 71.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 671
            [topology] => atv
            [link_rcsr] => http://rcsr.net/nets/atv
            [in_col] => 2
            [transitivity] => [2685]
            [space_group] => Cmmm
            [pearson] => oS24
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => atv
            [sp_atoms] => 
            [caid] => 143
            [nn] => 1
            [name] => C<sub>ATV</sub>
            [pressure] => 
            [density] => 3.31
            [e_gap] => 3.10
            [energy] => 
            [bulk_mod] => 390.8
            [shear_mod] => 
            [vicker_hard] => 90.3
            [ref_file] => /References/2016_JAppPhys_120_165101
            [publ_year] => 2016
            [ref] => 
        )

    [2] => Array
        (
            [id] => 672
            [topology] => atv
            [link_rcsr] => http://rcsr.net/nets/atv
            [in_col] => 2
            [transitivity] => [2685]
            [space_group] => Cmmm
            [pearson] => oS24
            [cn] => 4
            [Year] => 2016
            [cn_sort] => 004-
            [topology_str] => atv
            [sp_atoms] => 
            [caid] => 143
            [nn] => 2
            [name] => 
            [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: 143

Topology: atv

# of independent nodes (IN): 2
Transitivity: [2685]
Space Group: Cmmm
Pearson: oS24
Coordination Number (CN): 4

Year: 2016

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
G232atv (SACADA #143)		3.312		0.281	400.7	399.9	71.7	SACADA¹
C_ATV		3.31	3.10		390.8		90.3	doi: 10.1063/1.4965721
								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10093.7157	204.9125	2223.1846	-0.0000	0.0000	-0.0000
204.9125	12641.0816	129.4228	-0.0000	-0.0000	0.0000
2223.1846	129.4228	8386.2690	0.0000	-0.0000	0.0000
0.0000	0.0000	0.0000	4149.2891	-0.0000	0.0000
0.0000	-0.0000	-0.0000	-0.0000	3763.0717	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	3094.2051

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