# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a4bcfe1-76b1-4b59-8591-eebfa6cf5ad7/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for NaAlPO4F / C2/c (15) / materials id 8678](https://mdr.nims.go.jp/datasets/55d58419-78a1-42db-bae2-79b4d2df4f37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O F Na Al P   1.0     6.4315805700000004    0.0000000000000000    0.0079925100000000     0.0000000000000000    8.2552851300000007    0.0000000000000000    -2.9892022200000001    0.0000000000000000    6.2318864500000002 O F Na Al P  16   4   4   4   4Direct   0.4046031100000000  0.2913491700000000  0.8781987600000000   0.5953968900000000  0.2913491700000000  0.6218012399999999   0.6920509500000001  0.0706520300000000  0.9026899300000000   0.3079490500000000  0.0706520300000000  0.5973100700000000   0.3079490500000000  0.9293479700000000  0.0973100700000000   0.6920509500000001  0.9293479700000000  0.4026899300000000   0.5953968900000000  0.7086508300000001  0.1218012400000000   0.4046031100000000  0.7086508300000001  0.3781987600000000   0.9046031100000000  0.7913491699999999  0.8781987600000000   0.0953968900000000  0.7913491699999999  0.6218012399999999   0.1920509500000000  0.5706520300000000  0.9026899300000000   0.8079490499999999  0.5706520300000000  0.5973100700000000   0.8079490499999999  0.4293479700000000  0.0973100700000000   0.1920509500000000  0.4293479700000000  0.4026899300000000   0.0953968900000000  0.2086508300000000  0.1218012400000000   0.9046031100000000  0.2086508300000000  0.3781987600000000   0.5000000000000000  0.5702986000000000  0.7500000000000000   0.5000000000000000  0.4297014000000000  0.2500000000000000   0.0000000000000000  0.0702986000000000  0.7500000000000000   0.0000000000000000  0.9297014000000000  0.2500000000000000   0.5000000000000000  0.1673056900000000  0.2500000000000000   0.5000000000000000  0.8326943099999999  0.7500000000000000   0.0000000000000000  0.6673056900000001  0.2500000000000000   0.0000000000000000  0.3326943100000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.8162446999999999  0.2500000000000000   0.5000000000000000  0.1837553000000000  0.7500000000000000   0.0000000000000000  0.3162447000000000  0.2500000000000000   0.0000000000000000  0.6837553000000001  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000