SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1042
            [topology] => 4<sup>5</sup>T11
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5886]
            [space_group] => Pmmn
            [pearson] => oP16
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T11
            [sp_atoms] => 
            [caid] => 243
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.411
            [e_gap] => 
            [energy] => 0.737
            [bulk_mod] => 395.8
            [shear_mod] => 445.6
            [vicker_hard] => 83.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1043
            [topology] => 4<sup>5</sup>T11
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5886]
            [space_group] => Pmmn
            [pearson] => oP16
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T11
            [sp_atoms] => 
            [caid] => 243
            [nn] => 1
            [name] => Z-ACA
            [pressure] => 
            [density] => 3.353
            [e_gap] => 2.261
            [energy] => 
            [bulk_mod] => 375.97
            [shear_mod] => 
            [vicker_hard] => 78.74
            [ref_file] => /References/2012_PCCP_He_4superhard
            [publ_year] => 2012
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1044
            [topology] => 4<sup>5</sup>T11
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5886]
            [space_group] => Pmmn
            [pearson] => oP16
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T11
            [sp_atoms] => 
            [caid] => 243
            [nn] => 2
            [name] => Z-ACA
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_JSuperHardMat_34_386
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 243

Topology: 4⁵T11

# of independent nodes (IN): 5
Transitivity: [5886]
Space Group: Pmmn
Pearson: oP16
Coordination Number (CN): 4

Year: 2012

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁵T11 (SACADA #243)		3.411		0.737	395.8	445.6	83.6	SACADA¹
Z-ACA		3.353	2.261		375.97		78.74	doi: 10.1039/c2cp40531h
Z-ACA								doi: 10.3103/s1063457612060123

Elasticity tensor (kBar)¹

8116.5011	330.7403	1240.7887	0.0000	-0.0000	0.0000
330.7403	11451.7400	1166.2141	-0.0000	0.0000	-0.0000
1240.7887	1166.2141	11083.9375	-0.0000	0.0000	-0.0000
0.0000	-0.0000	-0.0000	3765.4075	0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	5293.5985	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	4183.6050

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