SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 932
            [topology] => doh
            [link_rcsr] => http://rcsr.net/nets/doh
            [in_col] => 4
            [transitivity] => [4763]
            [space_group] => P6/mmm
            [pearson] => hP34
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => doh
            [sp_atoms] => 
            [caid] => 220
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.003
            [e_gap] => 
            [energy] => 0.731
            [bulk_mod] => 372.1
            [shear_mod] => 390.6
            [vicker_hard] => 71.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 933
            [topology] => doh
            [link_rcsr] => http://rcsr.net/nets/doh
            [in_col] => 4
            [transitivity] => [4763]
            [space_group] => P6/mmm
            [pearson] => hP34
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => doh
            [sp_atoms] => 
            [caid] => 220
            [nn] => 1
            [name] => clathrate H
            [pressure] => 
            [density] => 3.00
            [e_gap] => 5.6
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 220

Topology: doh

# of independent nodes (IN): 4
Transitivity: [4763]
Space Group: P6/mmm
Pearson: hP34
Coordination Number (CN): 4

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
doh (SACADA #220)		3.003		0.731	372.1	390.6	71.7	SACADA¹
clathrate H		3.00	5.6					doi: 10.1021/ic102178d

Elasticity tensor (kBar)¹

9072.1606	964.3340	1169.0144	-0.0000	-0.0000	0.0000
964.3340	9072.1606	1169.0144	-0.0000	0.0000	-0.0000
1169.0144	1169.0144	8737.5775	0.0000	-0.0000	0.0000
-0.0000	0.0000	-0.0000	4053.9133	-0.0000	0.0000
0.0000	0.0000	-0.0000	-0.0000	3812.6985	0.0000
0.0000	-0.0000	0.0000	0.0000	0.0000	3812.6985

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