# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb950c8c-e53c-4f18-a130-6db38037cfef/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 SrAl2O4 / P6_3 (173) / materials id 5492](https://mdr.nims.go.jp/datasets/f122c728-624e-4937-8ded-450eb40e7965)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</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 Al Sr   1.0     8.9086743100000003    0.0000000100000000    0.0000000000000000    -4.4543371599999997    7.7151382699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3844156999999999 O Al Sr  24  12   6Direct   0.5523186800000000  0.0950416100000000  0.5201628800000000   0.4572770700000000  0.5523186800000000  0.0201628800000000   0.0950416100000000  0.5427229300000000  0.0201628800000000   0.9049583900000000  0.4572770700000000  0.5201628800000000   0.5427229300000000  0.4476813200000000  0.5201628800000000   0.4476813200000000  0.9049583900000000  0.0201628800000000   0.2103683500000000  0.4185931600000000  0.4347495200000000   0.7917751900000000  0.2103683500000000  0.9347495200000000   0.4185931600000000  0.2082248100000000  0.9347495200000000   0.5814068400000000  0.7917751900000000  0.4347495200000000   0.2082248100000000  0.7896316500000000  0.4347495200000000   0.7896316500000000  0.5814068400000000  0.9347495200000000   0.8811125100000000  0.7710139800000000  0.5400743800000001   0.1100985300000000  0.8811125100000000  0.0400743800000000   0.7710139800000000  0.8899014700000000  0.0400743800000000   0.2289860200000000  0.1100985300000000  0.5400743800000001   0.8899014700000000  0.1188874900000000  0.5400743800000001   0.1188874900000000  0.2289860200000000  0.0400743800000000   0.6310949500000000  0.9014405400000000  0.7511191800000000   0.7296544200000000  0.6310949500000000  0.2511191800000000   0.9014405400000000  0.2703455800000000  0.2511191800000000   0.0985594600000000  0.7296544200000000  0.7511191800000000   0.2703455800000000  0.3689050500000000  0.7511191800000000   0.3689050500000000  0.0985594600000000  0.2511191800000000   0.3390143900000000  0.0163573200000000  0.4470271500000000   0.3226570700000000  0.3390143900000000  0.9470271500000000   0.0163573200000000  0.6773429300000000  0.9470271500000000   0.9836426800000000  0.3226570700000000  0.4470271500000000   0.6773429300000000  0.6609856100000000  0.4470271500000000   0.6609856100000000  0.9836426800000000  0.9470271500000000   0.3364935700000000  0.0208035500000000  0.0542181800000000   0.3156900200000000  0.3364935700000000  0.5542181800000000   0.0208035500000000  0.6843099800000000  0.5542181800000000   0.9791964500000000  0.3156900200000000  0.0542181800000000   0.6843099800000000  0.6635064300000000  0.0542181800000000   0.6635064300000000  0.9791964500000000  0.5542181800000000   0.6666666700000000  0.3333333300000000  0.2853815800000000   0.3333333300000000  0.6666666700000000  0.7853815800000000   0.6666666700000000  0.3333333300000000  0.7429164600000000   0.3333333300000000  0.6666666700000000  0.2429164600000000   0.0000000000000000  0.0000000000000000  0.7586481400000000   0.0000000000000000  0.0000000000000000  0.2586481400000000vasp-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