SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 687
            [topology] => aht-3,4-Cmcm
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 3, 4 (2:1)
            [Year] => 2014
            [cn_sort] => 003-004-002-001-
            [topology_str] => aht-3,4-Cmcm
            [sp_atoms] => 
            [caid] => 149
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.448
            [e_gap] => 
            [energy] => 0.791
            [bulk_mod] => 205.9
            [shear_mod] => 148.9
            [vicker_hard] => 18.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 688
            [topology] => aht-3,4-Cmcm
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 3, 4 (2:1)
            [Year] => 2014
            [cn_sort] => 003-004-002-001-
            [topology_str] => aht-3,4-Cmcm
            [sp_atoms] => 
            [caid] => 149
            [nn] => 1
            [name] => oC24-carbon
            [pressure] => 
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 225.6
            [shear_mod] => 178.2
            [vicker_hard] => 27.6
            [ref_file] => /References/2014_JSupHardMat_36_257
            [publ_year] => 2014
            [ref] => 
        )

    [2] => Array
        (
            [id] => 689
            [topology] => aht-3,4-Cmcm
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => Cmcm
            [pearson] => oS24
            [cn] => 3, 4 (2:1)
            [Year] => 2014
            [cn_sort] => 003-004-002-001-
            [topology_str] => aht-3,4-Cmcm
            [sp_atoms] => 
            [caid] => 149
            [nn] => 2
            [name] => oC24-carbon
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysStatSolB_252_1656
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 149

Topology: aht-3,4-Cmcm

# of independent nodes (IN): 2
Transitivity: -
Space Group: Cmcm
Pearson: oS24
Coordination Number (CN): 3, 4 (2:1)

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
aht-3,4-Cmcm (SACADA #149)		2.448		0.791	205.9	148.9	18.1	SACADA¹
oC24-carbon			Metal		225.6	178.2	27.6	doi: 10.3103/s1063457614040042
oC24-carbon								doi: 10.1002/pssb.201552234

Elasticity tensor (kBar)¹

5690.7746	2465.3405	1492.5470	0.0000	0.0000	0.0000
2465.3405	1632.1335	557.3175	-0.0000	-0.0000	0.0000
1492.5470	557.3175	9721.0863	0.0000	-0.0000	-0.0000
0.0000	-0.0000	-0.0000	1310.1856	0.0000	-0.0000
0.0000	0.0000	0.0000	0.0000	1503.5645	0.0000
-0.0000	0.0000	-0.0000	-0.0000	0.0000	3710.5592

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