# Pseudopotentials

For solid state MOF materials, the VASP 5.4 PBE projector-augmented wave (PAW) pseudopotentials were used to carry out the DFT calculations. In general, the [VASP-recommended](https://www.vasp.at/wiki/index.php/Available_PAW_potentials) PAW PBE potentials were adopted except for `Li`, `Eu_3`, `Yb_3`, and `W_sv`. The full list of pseudopotentials is shown below:

<table><thead><tr><th width="320.57142857142856">Element</th><th>VASP 5.4 Pseudopotentials</th></tr></thead><tbody><tr><td>Ag</td><td>PAW_PBE Ag 02Apr2005</td></tr><tr><td>Al</td><td>PAW_PBE Al 04Jan2001</td></tr><tr><td>As</td><td>PAW_PBE As 22Sep2009</td></tr><tr><td>Au</td><td>PAW_PBE Au 04Oct2007</td></tr><tr><td>B</td><td>PAW_PBE B 06Sep2000</td></tr><tr><td>Ba</td><td>PAW_PBE Ba_sv 06Sep2000</td></tr><tr><td>Be</td><td>PAW_PBE Be 06Sep2000</td></tr><tr><td>Bi</td><td>PAW_PBE Bi_d 06Sep2000</td></tr><tr><td>Br</td><td>PAW_PBE Br 06Sep2000</td></tr><tr><td>C</td><td>PAW_PBE C 08Apr2002</td></tr><tr><td>Ca</td><td>PAW_PBE Ca_sv 06Sep2000</td></tr><tr><td>Cd</td><td>PAW_PBE Cd 06Sep2000</td></tr><tr><td>Ce</td><td>PAW_PBE Ce 23Dec2003</td></tr><tr><td>Cl</td><td>PAW_PBE Cl 06Sep2000</td></tr><tr><td>Co</td><td>PAW_PBE Co 02Aug2007</td></tr><tr><td>Cr</td><td>PAW_PBE Cr_pv 02Aug2007</td></tr><tr><td>Cs</td><td>PAW_PBE Cs_sv 08Apr2002</td></tr><tr><td>Cu</td><td>PAW_PBE Cu 22Jun2005</td></tr><tr><td>Dy</td><td>PAW_PBE Dy_3 06Sep2000</td></tr><tr><td>Er</td><td>PAW_PBE Er_3 06Sep2000</td></tr><tr><td>Eu</td><td>PAW_PBE Eu_3 20Oct2008</td></tr><tr><td>F</td><td>PAW_PBE F 08Apr2002</td></tr><tr><td>Fe</td><td>PAW_PBE Fe 06Sep2000</td></tr><tr><td>Ga</td><td>PAW_PBE Ga_d 06Jul2010</td></tr><tr><td>Gd</td><td>PAW_PBE Gd_3 06Sep2000</td></tr><tr><td>Ge</td><td>PAW_PBE Ge_d 03Jul2007</td></tr><tr><td>H</td><td>PAW_PBE H 15Jun2001</td></tr><tr><td>Hf</td><td>PAW_PBE Hf_pv 06Sep2000</td></tr><tr><td>Hg</td><td>PAW_PBE Hg 06Sep2000</td></tr><tr><td>Ho</td><td>PAW_PBE Ho_3 06Sep2000</td></tr><tr><td>I</td><td>PAW_PBE I 08Apr2002</td></tr><tr><td>In</td><td>PAW_PBE In_d 06Sep2000</td></tr><tr><td>Ir</td><td>PAW_PBE Ir 06Sep2000</td></tr><tr><td>K</td><td>PAW_PBE K_sv 06Sep2000</td></tr><tr><td>La</td><td>PAW_PBE La 06Sep2000</td></tr><tr><td>Li</td><td>PAW_PBE Li 17Jan2003</td></tr><tr><td>Lu</td><td>PAW_PBE Lu_3 06Sep2000</td></tr><tr><td>Mg</td><td>PAW_PBE Mg 13Apr2007</td></tr><tr><td>Mn</td><td>PAW_PBE Mn_pv 02Aug2007</td></tr><tr><td>Mo</td><td>PAW_PBE Mo_sv 02Feb2006</td></tr><tr><td>N</td><td>PAW_PBE N 08Apr2002</td></tr><tr><td>Na</td><td>PAW_PBE Na_pv 19Sep2006</td></tr><tr><td>Nb</td><td>PAW_PBE Nb_sv 25May2007</td></tr><tr><td>Nd</td><td>PAW_PBE Nd_3 06Sep2000</td></tr><tr><td>Ni</td><td>PAW_PBE Ni 02Aug2007</td></tr><tr><td>Np</td><td>PAW_PBE Np 06Sep2000</td></tr><tr><td>O</td><td>PAW_PBE O 08Apr2002</td></tr><tr><td>P</td><td>PAW_PBE P 06Sep2000</td></tr><tr><td>Pb</td><td>PAW_PBE Pb_d 06Sep2000</td></tr><tr><td>Pd</td><td>PAW_PBE Pd 04Jan2005</td></tr><tr><td>Pr</td><td>PAW_PBE Pr_3 07Sep2000</td></tr><tr><td>Pt</td><td>PAW_PBE Pt 04Feb2005</td></tr><tr><td>Pu</td><td>PAW_PBE Pu 06Sep2000</td></tr><tr><td>Rb</td><td>PAW_PBE Rb_sv 06Sep2000</td></tr><tr><td>Re</td><td>PAW_PBE Re 17Jan2003</td></tr><tr><td>Rh</td><td>PAW_PBE Rh_pv 25Jan2005</td></tr><tr><td>Ru</td><td>PAW_PBE Ru_pv 28Jan2005</td></tr><tr><td>S</td><td>PAW_PBE S 06Sep2000</td></tr><tr><td>Sb</td><td>PAW_PBE Sb 06Sep2000</td></tr><tr><td>Sc</td><td>PAW_PBE Sc_sv 07Sep2000</td></tr><tr><td>Se</td><td>PAW_PBE Se 06Sep2000</td></tr><tr><td>Si</td><td>PAW_PBE Si 05Jan2001</td></tr><tr><td>Sm</td><td>PAW_PBE Sm_3 07Sep2000</td></tr><tr><td>Sn</td><td>PAW_PBE Sn_d 06Sep2000</td></tr><tr><td>Sr</td><td>PAW_PBE Sr_sv 07Sep2000</td></tr><tr><td>Tb</td><td>PAW_PBE Tb_3 06Sep2000</td></tr><tr><td>Tc</td><td>PAW_PBE Tc_pv 04Feb2005</td></tr><tr><td>Te</td><td>PAW_PBE Te 08Apr2002</td></tr><tr><td>Th</td><td>PAW_PBE Th 07Sep2000</td></tr><tr><td>Ti</td><td>PAW_PBE Ti_sv 26Sep2005</td></tr><tr><td>Tl</td><td>PAW_PBE Tl_d 06Sep2000</td></tr><tr><td>Tm</td><td>PAW_PBE Tm_3 20Jan2003</td></tr><tr><td>U</td><td>PAW_PBE U 06Sep2000</td></tr><tr><td>V</td><td>PAW_PBE V_pv 07Sep2000</td></tr><tr><td>W</td><td>PAW_PBE W_sv 04Sep2015</td></tr><tr><td>Y</td><td>PAW_PBE Y_sv 25May2007</td></tr><tr><td>Yb</td><td>PAW_PBE Yb_3 08Jul2013</td></tr><tr><td>Zn</td><td>PAW_PBE Zn 06Sep2000</td></tr><tr><td>Zr</td><td>PAW_PBE Zr_sv 04Jan2005</td></tr></tbody></table>