# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/38c98ae5-2426-46a5-afa8-95669c0e287e/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 NaAlAsO4F / C2/c (15) / materials id 14395](https://mdr.nims.go.jp/datasets/ae569814-ae6a-45ff-9502-9254c2ec5b17)

## 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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As   1.0     6.5924247899999999    0.0000000000000000    0.0049511100000000     0.0000000000000000    8.5238437600000001    0.0000000000000000    -3.0548718899999998    0.0000000000000000    6.3413280399999996 O F Na Al As  16   4   4   4   4Direct   0.3961282000000000  0.2980131800000000  0.3881116600000000   0.6038718000000001  0.2980131800000000  0.1118883400000000   0.6038718000000001  0.7019868200000000  0.6118883399999999   0.3961282000000000  0.7019868200000000  0.8881116600000000   0.3004237300000000  0.9351730000000000  0.5837914000000000   0.6995762700000000  0.0648270000000000  0.4162086000000000   0.6995762700000000  0.9351730000000000  0.9162086000000000   0.3004237300000000  0.0648270000000000  0.0837914000000000   0.8961282000000000  0.7980131800000000  0.3881116600000000   0.1038718000000000  0.7980131800000000  0.1118883400000000   0.1038718000000000  0.2019868200000000  0.6118883399999999   0.8961282000000000  0.2019868200000000  0.8881116600000000   0.8004237300000000  0.4351730000000000  0.5837914000000000   0.1995762700000000  0.5648270000000000  0.4162086000000000   0.1995762700000000  0.4351730000000000  0.9162086000000000   0.8004237300000000  0.5648270000000000  0.0837914000000000   0.5000000000000000  0.4335848800000000  0.7500000000000000   0.5000000000000000  0.5664151200000000  0.2500000000000000   0.0000000000000000  0.9335848800000000  0.7500000000000000   0.0000000000000000  0.0664151200000000  0.2500000000000000   0.5000000000000000  0.1702282600000000  0.7500000000000000   0.5000000000000000  0.8297717400000000  0.2500000000000000   0.0000000000000000  0.6702282600000000  0.7500000000000000   0.0000000000000000  0.3297717400000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1871642700000000  0.2500000000000000   0.5000000000000000  0.8128357300000000  0.7500000000000000   0.0000000000000000  0.6871642700000000  0.2500000000000000   0.0000000000000000  0.3128357300000000  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