SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1249
            [topology] => 4<sup>11</sup>T8
            [link_rcsr] => 
            [in_col] => 11
            [transitivity] => [(11)(18)(17)(10)]
            [space_group] => C2/m
            [pearson] => mS44
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>11</sup>T8
            [sp_atoms] => 
            [caid] => 321
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.463
            [e_gap] => 
            [energy] => 0.640
            [bulk_mod] => 417.8
            [shear_mod] => 484.7
            [vicker_hard] => 91.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1250
            [topology] => 4<sup>11</sup>T8
            [link_rcsr] => 
            [in_col] => 11
            [transitivity] => [(11)(18)(17)(10)]
            [space_group] => C2/m
            [pearson] => mS44
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>11</sup>T8
            [sp_atoms] => 
            [caid] => 321
            [nn] => 1
            [name] => 22B
            [pressure] => 20
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_PhysRev_B_88_014102
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 321

Topology: 4¹¹T8

# of independent nodes (IN): 11
Transitivity: [(11)(18)(17)(10)]
Space Group: C2/m
Pearson: mS44
Coordination Number (CN): 4

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
4¹¹T8 (SACADA #321)		3.463		0.640	417.8	484.7	91.5	SACADA¹
22B	20							doi: 10.1103/PhysRevB.88.014102

Elasticity tensor (kBar)¹

11689.0772	401.8977	593.8111	0.0000	0.0000	-99.8277
401.8977	11261.3999	920.5704	0.0000	0.0000	125.9723
593.8111	920.5704	10822.4170	0.0000	0.0000	-72.3957
0.0000	0.0000	0.0000	4544.2899	79.5527	-0.0000
0.0000	0.0000	0.0000	79.5527	5022.8001	0.0000
-99.8277	125.9723	-72.3957	-0.0000	0.0000	4171.0370

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