The data that support the findings of ``Coupled-cluster approach to vibronic effects in resonant inelastic x-ray scattering of quantum materials: Application to a $5d^1$ rhenium oxide'' by T. Matsuzaki et al. 

All the files are ASCII text files. 

I. EOM-CCSD calculations

(a) Ba2MgReO6 
Electronic/10Dq.out     : Output file of the calculations of the energy levels (Q = 0). 
Electronic/SOC.out      : Output file of the calculations of the SOC matrices. 
Vibronic/Eg/EgQ.out     : Output files for the calculations of the vibronic coupling constants for the Eg u mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 
Vibronic/T2g/T2gQ.out   : Output files for the calculations of the vibronic coupling constants for the T2g xy mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 

(b) Ba2MgReO6_withoutPC
Electronic/Mulliken.out : Output file of the calculations of the Mulliken charges.
Electronic/10Dq_SOC.out : Output file of the calculations of the energy levels (Q = 0) and the SOC matrices. 
Vibronic/Eg/EgQ.out     : Output files for the calculations of the vibronic coupling constants for the Eg u mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 
Vibronic/T2g/T2gQ.out   : Output files for the calculations of the vibronic coupling constants for the T2g xy mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 

(c) Ba2MgWO6
Electronic/Energy.out   : Output file of the calculations of the energy levels (Q = 0). 
Vibronic/Eg/EgQ.out     : Output files for the calculations of the vibronic coupling constants for the Eg u mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 
Vibronic/T2g/T2gQ.out   : Output files for the calculations of the vibronic coupling constants for the T2g xy mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 

(d) Ba2MgWO6_withoutPC
Electronic/Mulliken.out : Output file of the calculations of the Mulliken charges and the energy levels (Q = 0). 
Vibronic/Eg/EgQ.out     : Output files for the calculations of the vibronic coupling constants for the Eg u mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 
Vibronic/T2g/T2gQ.out   : Output files for the calculations of the vibronic coupling constants for the T2g xy mode (Q = -16, -14, -12, -10, -8, -6, -4, -2, 2, 4, 6, 8, 10, 12, 14, 16). 


II. RIXS spectra
Each file contains two columns. The first column shows energy (eV), and the second column shows intensities/spectra.

(a) Electronic
Intensity.txt           : Intensities of electronic energy levels.
Spectrum.txt            : Intensities of electronic energy levels convoluted with Gaussian functions.

(b) Vibronic_Eg
Intensity.txt           : Intensities of vibronic energy levels (Eg).
Spectrum.txt            : Intensities of vibronic energy levels (Eg) convoluted with Gaussian functions.

(c) Vibronic_Eg_T2g
Intensity.txt           : Intensities of vibronic energy levels (Eg and T2g).
Spectrum.txt            : Intensities of vibronic energy levels (Eg and T2g) convoluted with Gaussian functions.