SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1045
            [topology] => 4<sup>5</sup>T12
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5894]
            [space_group] => C2/c
            [pearson] => mS32
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T12
            [sp_atoms] => 
            [caid] => 244
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.387
            [e_gap] => 
            [energy] => 0.755
            [bulk_mod] => 416.2
            [shear_mod] => 462.2
            [vicker_hard] => 86.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
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            [id] => 1046
            [topology] => 4<sup>5</sup>T12
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            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T12
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            [ref_file] => /References/2012_ PhysRevB_85_201407
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            [ref_file] => /References/2012_JACS_134_12362
            [publ_year] => 2012
            [ref] => 
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            [nn] => 3
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            [density] => 
            [e_gap] => 
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            [ref_file] => /References/2012_JSuperHardMat_34_350
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            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 404
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2014_Carbon_raman
            [publ_year] => 2014
            [ref] => 
        )

    [5] => Array
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            [caid] => 244
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            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_ChinPhysLett_3_096201
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 244

Topology: 4⁵T12

# of independent nodes (IN): 5
Transitivity: [5894]
Space Group: C2/c
Pearson: mS32
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
4⁵T12 (SACADA #244)		3.387		0.755	416.2	462.2	86.4	SACADA¹
X-carbon								doi: 10.1103/PhysRevB.85.201407
X-carbon								doi: 10.1021/ja304380p
X-carbon								doi: 10.3103/s1063457612060093
X-carbon					404			doi: 10.1016/j.carbon.2014.06.050
X-carbon								doi: 10.1088/0256-307x/32/9/096201

Elasticity tensor (kBar)¹

9595.0698	1217.3194	1151.9173	0.0000	-0.0000	839.1831
1217.3194	10822.1833	1235.5673	0.0000	0.0000	106.2874
1151.9173	1235.5673	9886.3234	-0.0000	-0.0000	-487.0821
0.0000	0.0000	-0.0000	4958.5173	338.9060	-0.0000
-0.0000	0.0000	0.0000	338.9060	4693.6637	-0.0000
839.1831	106.2874	-487.0821	-0.0000	-0.0000	4590.3126

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