SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 557
            [topology] => clh
            [link_rcsr] => http://rcsr.net/nets/clh
            [in_col] => 2
            [transitivity] => [2332]
            [space_group] => P42/mmc
            [pearson] => tP8
            [cn] => 3
            [Year] => 2015
            [cn_sort] => 003-
            [topology_str] => clh
            [sp_atoms] => 
            [caid] => 108
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.900
            [e_gap] => 
            [energy] => 0.982
            [bulk_mod] => 345.7
            [shear_mod] => 127.8
            [vicker_hard] => 18.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 558
            [topology] => clh
            [link_rcsr] => http://rcsr.net/nets/clh
            [in_col] => 2
            [transitivity] => [2332]
            [space_group] => P42/mmc
            [pearson] => tP8
            [cn] => 3
            [Year] => 2015
            [cn_sort] => 003-
            [topology_str] => clh
            [sp_atoms] => 
            [caid] => 108
            [nn] => 1
            [name] => GT-8
            [pressure] => 
            [density] => 2.956
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 348.5
            [shear_mod] => 130.4
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysChemChemPhys_17_13028
            [publ_year] => 2015
            [ref] => 
        )

    [2] => Array
        (
            [id] => 559
            [topology] => clh
            [link_rcsr] => http://rcsr.net/nets/clh
            [in_col] => 2
            [transitivity] => [2332]
            [space_group] => P42/mmc
            [pearson] => tP8
            [cn] => 3
            [Year] => 2015
            [cn_sort] => 003-
            [topology_str] => clh
            [sp_atoms] => 
            [caid] => 108
            [nn] => 2
            [name] => H-1
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_PhysRevLett_115_026403
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 108

Topology: clh

# of independent nodes (IN): 2
Transitivity: [2332]
Space Group: P42/mmc
Pearson: tP8
Coordination Number (CN): 3

Year: 2015

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
clh (SACADA #108)		2.900		0.982	345.7	127.8	18.8	SACADA¹
GT-8		2.956			348.5	130.4		doi: 10.1039/c5cp01621e
H-1								doi: 10.1103/PhysRevLett.115.026403

Elasticity tensor (kBar)¹

6924.2172	950.6828	1086.7765	-0.0000	0.0000	-0.0000
950.6828	6924.2172	1086.7765	-0.0000	-0.0000	0.0000
1086.7765	1086.7765	12006.8078	-0.0000	0.0000	0.0000
-0.0000	-0.0000	-0.0000	309.9884	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	637.7835	0.0000
-0.0000	0.0000	0.0000	0.0000	0.0000	637.7799

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