SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1263
            [topology] => 4<sup>12</sup>T5
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(20)(19)(11)]
            [space_group] => P2/m
            [pearson] => mP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T5
            [sp_atoms] => 
            [caid] => 328
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.477
            [e_gap] => 
            [energy] => 0.718
            [bulk_mod] => 408.5
            [shear_mod] => 479.1
            [vicker_hard] => 90.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1264
            [topology] => 4<sup>12</sup>T5
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(20)(19)(11)]
            [space_group] => P2/m
            [pearson] => mP24
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T5
            [sp_atoms] => 
            [caid] => 328
            [nn] => 1
            [name] => S-S1A4
            [pressure] => 10.6
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_PhysRevLet_108_135501
            [publ_year] => 2012
            [ref] => 
        )

)

SACADA Database Code: 328

Topology: 4¹²T5

# of independent nodes (IN): 12
Transitivity: [(12)(20)(19)(11)]
Space Group: P2/m
Pearson: mP24
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
4¹²T5 (SACADA #328)		3.477		0.718	408.5	479.1	90.6	SACADA¹
S-S1A4	10.6							doi: 10.1103/PhysRevLett.108.135501

Elasticity tensor (kBar)¹

11553.9234	986.6694	545.2484	0.0000	-0.0000	254.7832
986.6694	11400.5617	158.9269	-0.0000	0.0000	117.3928
545.2484	158.9269	10511.4429	0.0000	0.0000	-254.5795
0.0000	-0.0000	0.0000	5291.7666	189.9412	0.0000
-0.0000	0.0000	0.0000	189.9412	3943.8756	-0.0000
254.7832	117.3928	-254.5795	0.0000	-0.0000	4328.8932

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