SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 607
            [topology] => xca
            [link_rcsr] => http://rcsr.net/nets/xca
            [in_col] => 2
            [transitivity] => [2443]
            [space_group] => Immm
            [pearson] => oI12
            [cn] => 3, 4 (1:2)
            [Year] => 2005
            [cn_sort] => 003-004-001-002-
            [topology_str] => xca
            [sp_atoms] => 
            [caid] => 127
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.240
            [e_gap] => 
            [energy] => 0.858
            [bulk_mod] => 368.9
            [shear_mod] => 356.8
            [vicker_hard] => 62.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 608
            [topology] => xca
            [link_rcsr] => http://rcsr.net/nets/xca
            [in_col] => 2
            [transitivity] => [2443]
            [space_group] => Immm
            [pearson] => oI12
            [cn] => 3, 4 (1:2)
            [Year] => 2005
            [cn_sort] => 003-004-001-002-
            [topology_str] => xca
            [sp_atoms] => 
            [caid] => 127
            [nn] => 1
            [name] => (4,0)
            [pressure] => 34
            [density] => 
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 356
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2005_PhysRev_B_72_214109
            [publ_year] => 2005
            [ref] => 
        )

    [2] => Array
        (
            [id] => 609
            [topology] => xca
            [link_rcsr] => http://rcsr.net/nets/xca
            [in_col] => 2
            [transitivity] => [2443]
            [space_group] => Immm
            [pearson] => oI12
            [cn] => 3, 4 (1:2)
            [Year] => 2005
            [cn_sort] => 003-004-001-002-
            [topology_str] => xca
            [sp_atoms] => 
            [caid] => 127
            [nn] => 2
            [name] => 3D-(4,0)
            [pressure] => 
            [density] => 3.314
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 372.8
            [shear_mod] => 372.2
            [vicker_hard] => 56.8
            [ref_file] => /References/2011_ACSNano_7226
            [publ_year] => 2011
            [ref] => 
        )

    [3] => Array
        (
            [id] => 610
            [topology] => xca
            [link_rcsr] => http://rcsr.net/nets/xca
            [in_col] => 2
            [transitivity] => [2443]
            [space_group] => Immm
            [pearson] => oI12
            [cn] => 3, 4 (1:2)
            [Year] => 2005
            [cn_sort] => 003-004-001-002-
            [topology_str] => xca
            [sp_atoms] => 
            [caid] => 127
            [nn] => 3
            [name] => (4,0)
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 373
            [shear_mod] => 372
            [vicker_hard] => 60.6
            [ref_file] => /References/2016_AIPAdvance_055020
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 127

Topology: xca

# of independent nodes (IN): 2
Transitivity: [2443]
Space Group: Immm
Pearson: oI12
Coordination Number (CN): 3, 4 (1:2)

Year: 2005

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
xca (SACADA #127)		3.240		0.858	368.9	356.8	62.7	SACADA¹
(4,0)	34		Metal		356			doi: 10.1103/PhysRevB.72.214109
3D-(4,0)		3.314			372.8	372.2	56.8	doi: 10.1021/nn202053t
(4,0)					373	372	60.6	doi: 10.1063/1.4952426

Elasticity tensor (kBar)¹

12026.7767	1067.1745	780.0053	-0.0000	-0.0000	-0.0000
1067.1745	6068.0451	322.2138	0.0000	0.0000	-0.0000
780.0053	322.2138	12552.8735	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	2181.5549	0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	2456.3207	-0.0000
0.0000	0.0000	-0.0000	0.0000	-0.0000	5220.1045

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