SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 995
            [topology] => 4<sup>4</sup>T36
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [49(10)7]
            [space_group] => Pmmn
            [pearson] => oP16
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T36
            [sp_atoms] => 
            [caid] => 230
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.450
            [e_gap] => 
            [energy] => 0.697
            [bulk_mod] => 431.2
            [shear_mod] => 473.9
            [vicker_hard] => 88.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
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            [topology] => 4<sup>4</sup>T36
            [link_rcsr] => 
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            [transitivity] => [49(10)7]
            [space_group] => Pmmn
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            [cn_sort] => 004-
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            [sp_atoms] => 
            [caid] => 230
            [nn] => 1
            [name] => P-carbon
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            [density] => 
            [e_gap] => 
            [energy] => 
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            [ref_file] => /References/2012_JACS_134_12362
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            [sp_atoms] => 
            [caid] => 230
            [nn] => 2
            [name] => P-carbon
            [pressure] => 
            [density] => 3.51
            [e_gap] => 3.93
            [energy] => 
            [bulk_mod] => 449.1
            [shear_mod] => 485.0
            [vicker_hard] => 78.5
            [ref_file] => /References/2012_PhysRevLet_108_135501
            [publ_year] => 2012
            [ref] => 
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            [caid] => 230
            [nn] => 3
            [name] => P-carbon
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 447
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2014_Carbon_raman
            [publ_year] => 2014
            [ref] => 
        )

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            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_ChinPhysLett_3_096201
            [publ_year] => 2015
            [ref] => 
        )

    [5] => Array
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            [id] => 1000
            [topology] => 4<sup>4</sup>T36
            [link_rcsr] => 
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            [space_group] => Pmmn
            [pearson] => oP16
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            [Year] => 2012
            [cn_sort] => 004-
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            [caid] => 230
            [nn] => 5
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            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_PhysRevB_93_085201
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 230

Topology: 4⁴T36

# of independent nodes (IN): 4
Transitivity: [49(10)7]
Space Group: Pmmn
Pearson: oP16
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
4⁴T36 (SACADA #230)		3.450		0.697	431.2	473.9	88.4	SACADA¹
P-carbon								doi: 10.1021/ja304380p
P-carbon		3.51	3.93		449.1	485.0	78.5	doi: 10.1103/PhysRevLett.108.135501
P-carbon					447			doi: 10.1016/j.carbon.2014.06.050
P-carbon								doi: 10.1088/0256-307x/32/9/096201
P-carbon								doi: 10.1103/PhysRevB.93.085201

Elasticity tensor (kBar)¹

12191.4713	385.2642	946.5946	-0.0000	0.0000	-0.0000
385.2642	11175.7049	976.9406	-0.0000	-0.0000	-0.0000
946.5946	976.9406	10847.0926	0.0000	0.0000	0.0000
-0.0000	-0.0000	0.0000	4593.9809	-0.0000	0.0000
0.0000	-0.0000	0.0000	-0.0000	3650.9212	-0.0000
-0.0000	-0.0000	0.0000	-0.0000	-0.0000	5074.9125

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