SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1645
            [topology] => 4<sup>8</sup>T49
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(14)(12)7]
            [space_group] => I2/m
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T49
            [sp_atoms] => 
            [caid] => 511
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.461
            [e_gap] => 
            [energy] => 0.664
            [bulk_mod] => 412.9
            [shear_mod] => 475.9
            [vicker_hard] => 89.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1646
            [topology] => 4<sup>8</sup>T49
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(14)(12)7]
            [space_group] => I2/m
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T49
            [sp_atoms] => 
            [caid] => 511
            [nn] => 1
            [name] => G225
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 511

Topology: 4⁸T49

# of independent nodes (IN): 8
Transitivity: [8(14)(12)7]
Space Group: I2/m
Pearson: mS32
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁸T49 (SACADA #511)		3.461		0.664	412.9	475.9	89.7	SACADA¹
G225								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10010.9135	701.6301	989.4691	-0.0000	-0.0000	275.4464
701.6301	11029.2409	759.2957	-0.0000	-0.0000	-436.5501
989.4691	759.2957	11263.1793	0.0000	0.0000	13.6190
-0.0000	-0.0000	0.0000	4362.7423	-500.6916	0.0000
-0.0000	-0.0000	0.0000	-500.6916	4967.3011	-0.0000
275.4464	-436.5501	13.6190	0.0000	-0.0000	4566.0522

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