SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1186
            [topology] => 4<sup>8</sup>T13
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(14)(13)7]
            [space_group] => P2/m
            [pearson] => mP16
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T13
            [sp_atoms] => 
            [caid] => 295
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.454
            [e_gap] => 
            [energy] => 0.656
            [bulk_mod] => 428.1
            [shear_mod] => 483.6
            [vicker_hard] => 90.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1187
            [topology] => 4<sup>8</sup>T13
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(14)(13)7]
            [space_group] => P2/m
            [pearson] => mP16
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T13
            [sp_atoms] => 
            [caid] => 295
            [nn] => 1
            [name] => S-S1Z2
            [pressure] => 6.2
            [density] => 3.51
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 437.2
            [shear_mod] => 490.4
            [vicker_hard] => 82.8
            [ref_file] => /References/2012_PhysRevLet_108_135501
            [publ_year] => 2012
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1188
            [topology] => 4<sup>8</sup>T13
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(14)(13)7]
            [space_group] => P2/m
            [pearson] => mP16
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T13
            [sp_atoms] => 
            [caid] => 295
            [nn] => 2
            [name] => S-S1Z2
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_PhysRevB_93_085201
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 295

Topology: 4⁸T13

# of independent nodes (IN): 8
Transitivity: [8(14)(13)7]
Space Group: P2/m
Pearson: mP16
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
4⁸T13 (SACADA #295)		3.454		0.656	428.1	483.6	90.8	SACADA¹
S-S1Z2	6.2	3.51			437.2	490.4	82.8	doi: 10.1103/PhysRevLett.108.135501
S-S1Z2								doi: 10.1103/PhysRevB.93.085201

Elasticity tensor (kBar)¹

10493.8206	1212.3080	1402.6631	-0.0000	0.0000	104.1890
1212.3080	11449.3218	325.7139	-0.0000	0.0000	-151.3390
1402.6631	325.7139	10722.5495	0.0000	-0.0000	-0.2687
-0.0000	-0.0000	0.0000	5320.7020	-194.5365	-0.0000
0.0000	0.0000	-0.0000	-194.5365	4187.4551	-0.0000
104.1890	-151.3390	-0.2687	-0.0000	-0.0000	4880.9817

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