SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1125
            [topology] => 4<sup>7</sup>T3
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(10)(10)7]
            [space_group] => P2221
            [pearson] => oP18
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T3
            [sp_atoms] => 
            [caid] => 274
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.424
            [e_gap] => 
            [energy] => 0.697
            [bulk_mod] => 429.0
            [shear_mod] => 470.5
            [vicker_hard] => 87.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1126
            [topology] => 4<sup>7</sup>T3
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(10)(10)7]
            [space_group] => P2221
            [pearson] => oP18
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T3
            [sp_atoms] => 
            [caid] => 274
            [nn] => 1
            [name] => P2221
            [pressure] => 0-100
            [density] => 3.375
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 409
            [shear_mod] => 469
            [vicker_hard] => 85.9
            [ref_file] => /References/2013_JChemPhys_138_114101
            [publ_year] => 2013
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1127
            [topology] => 4<sup>7</sup>T3
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(10)(10)7]
            [space_group] => P2221
            [pearson] => oP18
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T3
            [sp_atoms] => 
            [caid] => 274
            [nn] => 2
            [name] => P-carbon
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_CommTheorPhys_64_237
            [publ_year] => 2015
            [ref] => 
        )

    [3] => Array
        (
            [id] => 1128
            [topology] => 4<sup>7</sup>T3
            [link_rcsr] => 
            [in_col] => 7
            [transitivity] => [7(10)(10)7]
            [space_group] => P2221
            [pearson] => oP18
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>7</sup>T3
            [sp_atoms] => 
            [caid] => 274
            [nn] => 3
            [name] => P2221
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015_JMaterSci_50_7104
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 274

Topology: 4⁷T3

# of independent nodes (IN): 7
Transitivity: [7(10)(10)7]
Space Group: P2221
Pearson: oP18
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
4⁷T3 (SACADA #274)		3.424		0.697	429.0	470.5	87.7	SACADA¹
P2221	0-100	3.375			409	469	85.9	doi: 10.1063/1.4794424
P-carbon								doi: 10.1088/0253-6102/64/2/237
P2221								doi: 10.1007/s10853-015-9266-8

Elasticity tensor (kBar)¹

9673.8299	1333.0188	1631.3671	0.0000	0.0000	-0.0000
1333.0188	10925.8465	1235.5813	-0.0000	-0.0000	0.0000
1631.3671	1235.5813	9639.7805	0.0000	-0.0000	-0.0000
0.0000	0.0000	0.0000	4369.6976	-0.0000	-0.0000
0.0000	-0.0000	-0.0000	-0.0000	5332.3828	-0.0000
-0.0000	0.0000	0.0000	-0.0000	0.0000	5291.0808

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