# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8319bd8d-92e2-4bbf-a668-58b4d92d9e07/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 Ba3AlSb3 / Cmce (64) / materials id 18439](https://mdr.nims.go.jp/datasets/40c1efdf-36b6-4996-8454-1a0379278a29)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 312.390000     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 Sb Ba   1.0    21.0883144400000013    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1496422500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1161010900000008 Al Sb Ba   8  24  24Direct   0.9154952700000000  0.5000000000000000  0.0000000000000000   0.5845047299999999  0.5000000000000000  0.5000000000000000   0.5845047299999999  0.0000000000000000  0.0000000000000000   0.9154952700000000  0.0000000000000000  0.5000000000000000   0.4154952700000000  0.0000000000000000  0.0000000000000000   0.0845047300000000  0.0000000000000000  0.5000000000000000   0.0845047300000000  0.5000000000000000  0.0000000000000000   0.4154952700000000  0.5000000000000000  0.5000000000000000   0.6585320500000000  0.2972580700000000  0.3803536400000000   0.8414679500000000  0.2972580700000000  0.1196463600000000   0.8414679500000000  0.7027419300000000  0.8803536400000000   0.6585320500000000  0.7027419300000000  0.6196463600000000   0.8414679500000000  0.2027419300000000  0.6196463600000000   0.6585320500000000  0.2027419300000000  0.8803536400000000   0.6585320500000000  0.7972580700000000  0.1196463600000000   0.8414679500000000  0.7972580700000000  0.3803536400000000   0.5000000000000000  0.7947944400000000  0.8972393800000000   0.5000000000000000  0.2947944400000000  0.6027606200000000   0.5000000000000000  0.7052055600000000  0.3972393800000000   0.5000000000000000  0.2052055600000000  0.1027606200000000   0.1585320500000000  0.7972580700000000  0.3803536400000000   0.3414679500000000  0.7972580700000000  0.1196463600000000   0.3414679500000000  0.2027419300000000  0.8803536400000000   0.1585320500000000  0.2027419300000000  0.6196463600000000   0.3414679500000000  0.7027419300000000  0.6196463600000000   0.1585320500000000  0.7027419300000000  0.8803536400000000   0.1585320500000000  0.2972580700000000  0.1196463600000000   0.3414679500000000  0.2972580700000000  0.3803536400000000   0.0000000000000000  0.2947944400000000  0.8972393800000000   0.0000000000000000  0.7947944400000000  0.6027606200000000   0.0000000000000000  0.2052055600000000  0.3972393800000000   0.0000000000000000  0.7052055600000000  0.1027606200000000   0.6751279299999999  0.8023471100000000  0.3704596700000000   0.8248720700000001  0.8023471100000000  0.1295403300000000   0.8248720700000001  0.1976528900000000  0.8704596700000000   0.6751279299999999  0.1976528900000000  0.6295403300000000   0.8248720700000001  0.6976528900000001  0.6295403300000000   0.6751279299999999  0.6976528900000001  0.8704596700000000   0.6751279299999999  0.3023471100000000  0.1295403300000000   0.8248720700000001  0.3023471100000000  0.3704596700000000   0.5000000000000000  0.6843212300000000  0.1482876000000000   0.5000000000000000  0.1843212300000000  0.3517124000000000   0.5000000000000000  0.8156787700000000  0.6482876000000000   0.5000000000000000  0.3156787700000000  0.8517124000000000   0.1751279300000000  0.3023471100000000  0.3704596700000000   0.3248720700000000  0.3023471100000000  0.1295403300000000   0.3248720700000000  0.6976528900000001  0.8704596700000000   0.1751279300000000  0.6976528900000001  0.6295403300000000   0.3248720700000000  0.1976528900000000  0.6295403300000000   0.1751279300000000  0.1976528900000000  0.8704596700000000   0.1751279300000000  0.8023471100000000  0.1295403300000000   0.3248720700000000  0.8023471100000000  0.3704596700000000   0.0000000000000000  0.1843212300000000  0.1482876000000000   0.0000000000000000  0.6843212300000000  0.3517124000000000   0.0000000000000000  0.3156787700000000  0.6482876000000000   0.0000000000000000  0.8156787700000000  0.8517124000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     1     3     1 0.000 0.000 0.000