Computational details

Ab initio package	VASP
Diamond supercell	1536 atoms
Lattice parameter	a = 3.073 Å b = 10.053 Å
Functional for scf	HSE06
Functional for relaxation	HSE06
Plane wave cutoff energy	500 eV
Charge augmentation cutoff	1000 eV
Scf convergence criteria	10-5 eV
Relaxation criteria	1.5 * 10-2 eV/Å
Symmetry	OFF (C1)
Real space grid spacing	< 0.050 Å
k-point grid	Gamma only

Dataset

MAPE (short range)	N/A
MAPE (medium range)	N/A
Number of lattice sites	Si: 3129 C: 3104
Maximal distance	25 Å
Origin of the coordinate system	close to VSi

Alignment of the coordinate system:

	z || <001>
Columns
#1	index
#2	distance (Å)
#3	x (Å)
#4	y (Å)
#5	z (Å)
#6	Axx (MHz)
#7	Ayy (MHz)
#8	Azz (MHz)
#9	Axy (MHz)
#10	Axz (MHz)
#11	Ayz (MHz)