SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1647
            [topology] => 4<sup>3</sup>T91
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3542]
            [space_group] => Pnma
            [pearson] => oP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T91
            [sp_atoms] => 
            [caid] => 512
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.308
            [e_gap] => 
            [energy] => 0.872
            [bulk_mod] => 384.0
            [shear_mod] => 389.6
            [vicker_hard] => 70.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1648
            [topology] => 4<sup>3</sup>T91
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3542]
            [space_group] => Pnma
            [pearson] => oP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T91
            [sp_atoms] => 
            [caid] => 512
            [nn] => 1
            [name] => G227
            [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: 512

Topology: 4³T91

# of independent nodes (IN): 3
Transitivity: [3542]
Space Group: Pnma
Pearson: oP12
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
4³T91 (SACADA #512)		3.308		0.872	384.0	389.6	70.4	SACADA¹
G227								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9889.4818	635.3095	1040.4970	-0.0000	0.0000	0.0000
635.3095	10484.0575	560.9070	0.0000	-0.0000	-0.0000
1040.4970	560.9070	9722.8219	-0.0000	-0.0000	0.0000
-0.0000	0.0000	-0.0000	3917.2181	0.0000	-0.0000
0.0000	-0.0000	-0.0000	0.0000	3840.0182	0.0000
0.0000	-0.0000	0.0000	-0.0000	0.0000	2785.8236

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