NIST Database

Step 1, Download the Energy levels

This step can be done either manually or by using a script.

  • For manuall download:

    • visit https://physics.nist.gov/PhysRefData/ASD/levels_form.html

    • enter the species and ionization state, e.g. Z= 3 0

    • select the Format output to Tab-delimited

    • select the g option

    • store the data in a file called NIST_ELevels<Z><I>.dat

    • remove all " in the file

  • Automatical download:

    • type python3 nist_ELevels2.py -Z <z> -I <i>, where <z>is the atomic number and <i>the ionization state , e.g. -Z 3 -I 0

    • The script will download the data and store it in a file called NIST_ELevels<Z><I>.dat.

Step 2, Generate the partition functions

Run python3 nist_partition.py - -Z <z> -I <i>. This script will read the previously produces file NIST_ELevels<Z><I>.dat, and writes a *.pf file.

Step 3, Download atomic masses

  • visit https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses

  • select All Elements

  • select Linearized ASCII Output

  • select All isotopes

  • click Get Dataand store the data in a file called masses.txt

Step 4, Download the line list

This step can be done either manually or by using a script.

  • For manuall download:

    • visit https://physics.nist.gov/PhysRefData/ASD/lines_form.html

    • enter the species and ionization state, e.g. Z= 3 0

    • select Show Advanced Settings

    • select the Format output to csv

    • Select Wavenumbers (in cm-1) (keep Observed, Ritz and Uncertainties selected)

    • Select Vacuum (all wavelengths)

    • Select g

    • click Retrieve Dataand store the data in a file called NIST_Lines<Z><I>.dat.

    • remove all ?, =, [,],( and )from the file

  • Automatical download:

    • type python3 nist_Lines3.py -Z <z> -I <i>.

    • The script will download the data and store it in a file called NIST_Lines<Z><I>.dat.

Step 5, Create <species_name>.param file and the binary files

All necessary files can be created with:

python3 nist_Lines2.py -Z <z> -I <i>

This step includes the calculation of the natural broadening coefficients. This can take o moment to complete.

Step 6, data path

Include the path of the directory, which contains the obtained binary files, the *.pf partition function files and the *.param file to the HELIOS-K param.dat file under pathToData.

References

NIST gives an example how to cite their work:

Example of how to reference these results:
Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2019).
NIST Atomic Spectra Database (ver. 5.7.1), [Online]. Available: https://physics.nist.gov/asd [2020, July 22].
National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F


@Misc{NIST_ASD,
author = {A.~Kramida and {Yu.~Ralchenko} and
J.~Reader and {and NIST ASD Team}},
HOWPUBLISHED = {{NIST Atomic Spectra Database
(ver. 5.7.1), [Online]. Available:
{\tt{https://physics.nist.gov/asd}} [2020, July 22].
National Institute of Standards and Technology,
Gaithersburg, MD.}},
year = {2019},
}