# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16c13649-60fb-4bce-8a4b-bc6e870c1d95/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 CaAl2O4 / P6_3 (173) / materials id 559390](https://mdr.nims.go.jp/datasets/1085a5d9-0e5c-4347-947f-eb86a0eb207f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>  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 Ca Al O   1.0     8.7482488400000005    0.0000000000000000    0.0000000000000000    -4.3741244300000002    7.5762057299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0719474600000005 Ca Al O   6  12  24Direct   0.0000000000000000  0.0000000000000000  0.2307426400000000   0.0000000000000000  0.0000000000000000  0.7307426400000000   0.6666666700000000  0.3333333300000000  0.7352995099999999   0.6666666700000000  0.3333333300000000  0.3047562400000000   0.3333333300000000  0.6666666700000000  0.8047562400000000   0.3333333300000000  0.6666666700000000  0.2352995100000000   0.6862123099999999  0.0283427100000000  0.0435611600000000   0.3393830600000000  0.3183584800000000  0.4374871600000000   0.3421304000000000  0.3137876900000000  0.0435611600000000   0.9789754200000000  0.6606169399999999  0.4374871600000000   0.3137876900000000  0.9716572900000000  0.5435611600000000   0.6606169399999999  0.6816415200000000  0.9374871600000000   0.0283427100000000  0.3421304000000000  0.5435611600000000   0.9716572900000000  0.6578695999999999  0.0435611600000000   0.3183584800000000  0.9789754200000000  0.9374871600000000   0.0210245800000000  0.3393830600000000  0.9374871600000000   0.6816415200000000  0.0210245800000000  0.4374871600000000   0.6578695999999999  0.6862123099999999  0.5435611600000000   0.2084735800000000  0.7901487000000000  0.4067923500000000   0.4539901100000000  0.8998020900000000  0.0200784100000000   0.1249124700000000  0.3853824900000000  0.7414007200000000   0.7901487000000000  0.5816751300000000  0.9067923500000000   0.8899565100000000  0.7774413500000000  0.5365140700000000   0.2098513000000000  0.4183248700000000  0.4067923500000000   0.8998020900000000  0.4458119800000000  0.5200784100000000   0.5460098900000000  0.1001979100000000  0.5200784100000000   0.6146175100000000  0.7395299799999999  0.7414007200000000   0.2225586500000000  0.1125151600000000  0.5365140700000000   0.8874848399999999  0.1100434900000000  0.5365140700000000   0.5816751300000000  0.7915264200000001  0.4067923500000000   0.1100434900000000  0.2225586500000000  0.0365140700000000   0.7774413500000000  0.8874848399999999  0.0365140700000000   0.4183248700000000  0.2084735800000000  0.9067923500000000   0.5541880200000000  0.4539901100000000  0.5200784100000000   0.1001979100000000  0.5541880200000000  0.0200784100000000   0.8750875300000001  0.6146175100000000  0.2414007200000000   0.1125151600000000  0.8899565100000000  0.0365140700000000   0.4458119800000000  0.5460098900000000  0.0200784100000000   0.2604700200000000  0.8750875300000001  0.7414007200000000   0.7915264200000001  0.2098513000000000  0.9067923500000000   0.7395299799999999  0.1249124700000000  0.2414007200000000   0.3853824900000000  0.2604700200000000  0.2414007200000000vasp-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