# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e9a48f8-5a40-4027-9242-919baedbe70b/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 Sr3AlO4F / I4/mcm (140) / materials id 15736](https://mdr.nims.go.jp/datasets/1a960a60-988d-4830-addc-4591fc2c9fac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Al Sr   1.0     6.7200902100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7200902100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1492544999999996 O F Al Sr  16   4   4  12Direct   0.3562142000000000  0.8562142000000000  0.3523019500000000   0.8562142000000000  0.3562142000000000  0.1476980500000000   0.1437858000000000  0.6437858000000001  0.1476980500000000   0.6437858000000001  0.8562142000000000  0.1476980500000000   0.3562142000000000  0.1437858000000000  0.1476980500000000   0.8562142000000000  0.6437858000000001  0.3523019500000000   0.1437858000000000  0.3562142000000000  0.3523019500000000   0.6437858000000001  0.1437858000000000  0.3523019500000000   0.8562142000000000  0.3562142000000000  0.8523019500000000   0.3562142000000000  0.8562142000000000  0.6476980500000000   0.6437858000000001  0.1437858000000000  0.6476980500000000   0.1437858000000000  0.3562142000000000  0.6476980500000000   0.8562142000000000  0.6437858000000001  0.6476980500000000   0.3562142000000000  0.1437858000000000  0.8523019500000000   0.6437858000000001  0.8562142000000000  0.8523019500000000   0.1437858000000000  0.6437858000000001  0.8523019500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.3325439600000000  0.8325439600000000  0.0000000000000000   0.8325439600000000  0.6674560400000000  0.0000000000000000   0.1674560400000000  0.3325439600000000  0.0000000000000000   0.6674560400000000  0.1674560400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.8325439600000000  0.3325439600000000  0.5000000000000000   0.3325439600000000  0.1674560400000000  0.5000000000000000   0.6674560400000000  0.8325439600000000  0.5000000000000000   0.1674560400000000  0.6674560400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  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     3     2 0.000 0.000 0.000