SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 422
            [topology] => can
            [link_rcsr] => http://rcsr.net/nets/can
            [in_col] => 1
            [transitivity] => [1342]
            [space_group] => P63/mmc
            [pearson] => hP12
            [cn] => 4
            [Year] => 1993
            [cn_sort] => 004-
            [topology_str] => can
            [caid] => 74
            [nn] => 0
            [name] => 12-hexa(3,3)
            [pressure] => 
            [density] => 2.924
            [e_gap] => 
            [energy] => 0.435
            [bulk_mod] => 343.3
            [shear_mod] => 319.0
            [vicker_hard] => 54.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
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            [link_rcsr] => http://rcsr.net/nets/can
            [in_col] => 1
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            [pearson] => hP12
            [cn] => 4
            [Year] => 1993
            [cn_sort] => 004-
            [topology_str] => can
            [caid] => 74
            [nn] => 1
            [name] => tubulane
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
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            [ref_file] => /References/1993_ChemPhysLett(211)110_tubulanes
            [publ_year] => 1993
            [ref] => 
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            [cn] => 4
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            [cn_sort] => 004-
            [topology_str] => can
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            [nn] => 2
            [name] => TA2
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            [density] => 
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            [ref_file] => /References/2011_Journal of Experimental and Theoretical Physics_113_1_ 86
            [publ_year] => 2011
            [ref] => 
        )

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            [topology] => can
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            [nn] => 3
            [name] => TA2
            [pressure] => 35
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
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            [ref_file] => /References/book_Crystal structures and properties of diamond-like phases of carbon
            [publ_year] => 
            [ref] => 
        )

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        (
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            [cn] => 4
            [Year] => 1993
            [cn_sort] => 004-
            [topology_str] => can
            [caid] => 74
            [nn] => 4
            [name] => 3D (3,3)-II
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 345.6
            [shear_mod] => 324.3
            [vicker_hard] => 85.5
            [ref_file] => /References/2013_ScientificReports_3_1331
            [publ_year] => 2013
            [ref] => 
        )

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        (
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            [space_group] => P63/mmc
            [pearson] => hP12
            [cn] => 4
            [Year] => 1993
            [cn_sort] => 004-
            [topology_str] => can
            [caid] => 74
            [nn] => 5
            [name] => α-C
            [pressure] => 
            [density] => 1.50
            [e_gap] => 2.28
            [energy] => 
            [bulk_mod] => 330
            [shear_mod] => 
            [vicker_hard] => 73.1
            [ref_file] => /References/2015_PhysLettA_379_2116
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 74

Topology: can

# of independent nodes (IN): 1
Transitivity: [1342]
Space Group: P63/mmc
Pearson: hP12
Coordination Number (CN): 4

Year: 1993

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
12-hexa(3,3)can (SACADA #74)		2.924		0.435	343.3	319.0	54.4	SACADA¹
tubulane								doi: 10.1016/0009-2614(93)80059-X
TA2								doi: 10.1134/s1063776111060173
TA2	35							link
3D (3,3)-II					345.6	324.3	85.5	doi: 10.1038/srep01331
α-C		1.50	2.28		330		73.1	doi: 10.1016/j.physleta.2015.06.037

Elasticity tensor (kBar)¹

7626.9522	1840.1969	671.7928	0.0025	0.0000	-0.0000
1840.1969	7626.9579	671.7930	0.0025	-0.0000	0.0000
671.7928	671.7930	9287.7638	0.0002	-0.0000	0.0000
0.0025	0.0025	0.0002	2893.3791	0.0000	-0.0000
0.0000	-0.0000	-0.0000	0.0000	3051.3465	0.0010
-0.0000	0.0000	0.0000	-0.0000	0.0010	3051.3454

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