SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 337
            [topology] => uta
            [link_rcsr] => http://rcsr.net/nets/uta
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => Fd-3m
            [pearson] => cF96
            [cn] => 3
            [Year] => 2013
            [cn_sort] => 003-
            [topology_str] => uta
            [sp_atoms] => 
            [caid] => 55
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.149
            [e_gap] => 
            [energy] => 0.619
            [bulk_mod] => 221.7
            [shear_mod] => 63.8
            [vicker_hard] => 9.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 338
            [topology] => uta
            [link_rcsr] => http://rcsr.net/nets/uta
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => Fd-3m
            [pearson] => cF96
            [cn] => 3
            [Year] => 2013
            [cn_sort] => 003-
            [topology_str] => uta
            [sp_atoms] => 
            [caid] => 55
            [nn] => 1
            [name] => sp2-diamond
            [pressure] => 
            [density] => 2.116
            [e_gap] => 1.663
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_PhysChemChemPhys_15_680
            [publ_year] => 2013
            [ref] => 
        )

    [2] => Array
        (
            [id] => 339
            [topology] => uta
            [link_rcsr] => http://rcsr.net/nets/uta
            [in_col] => 1
            [transitivity] => [1232]
            [space_group] => Fd-3m
            [pearson] => cF96
            [cn] => 3
            [Year] => 2013
            [cn_sort] => 003-
            [topology_str] => uta
            [sp_atoms] => 
            [caid] => 55
            [nn] => 2
            [name] => uta
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_StructChem_28_113
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 55

Topology: uta

# of independent nodes (IN): 1
Transitivity: [1232]
Space Group: Fd-3m
Pearson: cF96
Coordination Number (CN): 3

Year: 2013

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
uta (SACADA #55)		2.149		0.619	221.7	63.8	9.9	SACADA¹
sp2-diamond		2.116	1.663					doi: 10.1039/c2cp43221h
uta								doi: 10.1007/s11224-016-0782-1

Elasticity tensor (kBar)¹

4624.3836	1013.8978	1013.8978	-0.0000	0.0000	-0.0000
1013.8978	4624.3836	1013.8978	0.0000	-0.0000	-0.0000
1013.8978	1013.8978	4624.3836	0.0000	-0.0000	0.0000
-0.0000	0.0000	0.0000	261.9053	-0.0000	0.0000
-0.0000	0.0000	-0.0000	0.0000	261.9053	0.0000
0.0000	0.0000	-0.0000	0.0000	0.0000	261.9053

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