SACADA 3D

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            [id] => 90
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            [shear_mod] => 556.6
            [vicker_hard] => 106.1
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            [name] => cintet
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            [ref_file] => /References/2015PhysRevB91_214104
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)

SACADA Database Code: 11

Topology: qtz

# of independent nodes (IN): 1
Transitivity: [1121]
Space Group: P6222
Pearson: hP3
Coordination Number (CN): 4

Year: 2011

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
qtz (SACADA #11)		3.690		1.647	447.0	556.6	106.1	SACADA¹
hP3			2.0		432.7		87.6	doi: 10.1103/PhysRevB.83.193410
hP3								link
hP3								doi: 10.3103/s1063457613010012
qtz								doi: 10.1524/zkri.2013.1620
cintet					428			doi: 10.1103/PhysRevB.91.214104

Elasticity tensor (kBar)¹

12008.7124	857.1308	705.3271	0.0000	-0.0000	-0.0000
857.1308	12008.7124	705.3271	0.0000	0.0000	0.0000
705.3271	705.3271	11688.6951	0.0000	-0.0000	-0.0000
0.0000	0.0000	0.0000	5575.7908	0.0000	0.0000
-0.0000	0.0000	-0.0000	0.0000	5553.7364	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	5553.7364

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