# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a3dd16c-15a7-4af8-8cb0-cb66acdb9b5a/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 Al2O3 / Pbca (61) / materials id 776490](https://mdr.nims.go.jp/datasets/85b9a750-1401-48a3-8bfc-4b1e52eb0a2e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Al O   1.0     4.7968524800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0506056399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9880460299999996 Al O  16  24Direct   0.0001945600000000  0.1844272900000000  0.0729289300000000   0.9976481500000000  0.7468109400000000  0.1787141800000000   0.0001945600000000  0.3155727100000000  0.5729289300000000   0.9976481500000000  0.7531890600000000  0.6787141800000001   0.5023518499999999  0.2468109400000000  0.1787141800000000   0.5023518499999999  0.2531890600000000  0.6787141800000001   0.4998054400000000  0.6844272900000000  0.0729289300000000   0.4998054400000000  0.8155727100000000  0.5729289300000000   0.5001945600000000  0.1844272900000000  0.4270710700000000   0.5001945600000000  0.3155727100000000  0.9270710700000000   0.4976481500000000  0.7468109400000000  0.3212858200000000   0.4976481500000000  0.7531890600000000  0.8212858199999999   0.9998054400000000  0.6844272900000000  0.4270710700000000   0.0023518500000000  0.2468109400000000  0.3212858200000000   0.0023518500000000  0.2531890600000000  0.8212858199999999   0.9998054400000000  0.8155727100000000  0.9270710700000000   0.1428510900000000  0.1163405300000000  0.2032521900000000   0.1428510900000000  0.3836594700000000  0.7032521899999999   0.1528894300000000  0.8353790800000001  0.0499646500000000   0.1528894300000000  0.6646209199999999  0.5499646499999999   0.1979627000000000  0.9626559800000000  0.3766059900000000   0.1979627000000000  0.5373440199999999  0.8766059900000001   0.3020373000000000  0.4626559800000000  0.3766059900000000   0.3020373000000000  0.0373440200000000  0.8766059900000001   0.3471105700000000  0.1646209200000000  0.5499646499999999   0.3471105700000000  0.3353790800000000  0.0499646500000000   0.3571489100000000  0.6163405300000000  0.2032521900000000   0.3571489100000000  0.8836594700000000  0.7032521899999999   0.6428510900000000  0.1163405300000000  0.2967478100000000   0.6428510900000000  0.3836594700000000  0.7967478100000001   0.6528894300000000  0.8353790800000001  0.4500353500000000   0.6528894300000000  0.6646209199999999  0.9500353499999999   0.6979626999999999  0.5373440199999999  0.6233940099999999   0.6979626999999999  0.9626559800000000  0.1233940100000000   0.8020373000000001  0.4626559800000000  0.1233940100000000   0.8020373000000001  0.0373440200000000  0.6233940099999999   0.8471105700000000  0.3353790800000000  0.4500353500000000   0.8471105700000000  0.1646209200000000  0.9500353499999999   0.8571489100000000  0.8836594700000000  0.7967478100000001   0.8571489100000000  0.6163405300000000  0.2967478100000000vasp-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     4     4     1 0.000 0.000 0.000