# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/303d5089-3353-4cc7-a2db-d45fae8e15fc/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 Na3SbO3 / I-43m (217) / materials id 8076](https://mdr.nims.go.jp/datasets/c01ef3cc-2dc9-4107-9bcd-c0a1df3b40b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 Na Sb   1.0     9.4843871699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4843871699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4843871699999998 O Na Sb  24  24   8Direct   0.8712766600000000  0.8712766600000000  0.3501671900000000   0.3712766600000000  0.1498328100000000  0.6287233400000001   0.6498328099999999  0.8712766600000000  0.1287233400000000   0.3501671900000000  0.8712766600000000  0.8712766600000000   0.3712766600000000  0.6287233400000001  0.1498328100000000   0.6287233400000001  0.3712766600000000  0.1498328100000000   0.6287233400000001  0.6287233400000001  0.8501671900000000   0.8501671900000000  0.6287233400000001  0.6287233400000001   0.6287233400000001  0.8501671900000000  0.6287233400000001   0.6498328099999999  0.1287233400000000  0.8712766600000000   0.6287233400000001  0.1498328100000000  0.3712766600000000   0.8712766600000000  0.3501671900000000  0.8712766600000000   0.3712766600000000  0.3712766600000000  0.8501671900000000   0.8712766600000000  0.6498328099999999  0.1287233400000000   0.1498328100000000  0.3712766600000000  0.6287233400000001   0.8501671900000000  0.3712766600000000  0.3712766600000000   0.8712766600000000  0.1287233400000000  0.6498328099999999   0.1287233400000000  0.8712766600000000  0.6498328099999999   0.1287233400000000  0.1287233400000000  0.3501671900000000   0.3501671900000000  0.1287233400000000  0.1287233400000000   0.1287233400000000  0.3501671900000000  0.1287233400000000   0.1498328100000000  0.6287233400000001  0.3712766600000000   0.1287233400000000  0.6498328099999999  0.8712766600000000   0.3712766600000000  0.8501671900000000  0.3712766600000000   0.3776294500000000  0.8967206800000000  0.6223705500000001   0.3967206800000000  0.8776294500000000  0.1223705500000000   0.8776294500000000  0.8776294500000000  0.6032793200000000   0.8776294500000000  0.6032793200000000  0.8776294500000000   0.6223705500000001  0.1032793200000000  0.6223705500000001   0.6223705500000001  0.8967206800000000  0.3776294500000000   0.3967206800000000  0.1223705500000000  0.8776294500000000   0.1032793200000000  0.6223705500000001  0.6223705500000001   0.6223705500000001  0.3776294500000000  0.8967206800000000   0.3776294500000000  0.6223705500000001  0.8967206800000000   0.6223705500000001  0.6223705500000001  0.1032793200000000   0.6032793200000000  0.8776294500000000  0.8776294500000000   0.8776294500000000  0.3967206800000000  0.1223705500000000   0.8967206800000000  0.3776294500000000  0.6223705500000001   0.3776294500000000  0.3776294500000000  0.1032793200000000   0.3776294500000000  0.1032793200000000  0.3776294500000000   0.1223705500000000  0.6032793200000000  0.1223705500000000   0.1223705500000000  0.3967206800000000  0.8776294500000000   0.8967206800000000  0.6223705500000001  0.3776294500000000   0.6032793200000000  0.1223705500000000  0.1223705500000000   0.1223705500000000  0.8776294500000000  0.3967206800000000   0.8776294500000000  0.1223705500000000  0.3967206800000000   0.1223705500000000  0.1223705500000000  0.6032793200000000   0.1032793200000000  0.3776294500000000  0.3776294500000000   0.6431153400000000  0.6431153400000000  0.6431153400000000   0.8568846600000000  0.1431153400000000  0.8568846600000000   0.3568846600000000  0.3568846600000000  0.6431153400000000   0.1431153400000000  0.8568846600000000  0.8568846600000000   0.1431153400000000  0.1431153400000000  0.1431153400000000   0.3568846600000000  0.6431153400000000  0.3568846600000000   0.8568846600000000  0.8568846600000000  0.1431153400000000   0.6431153400000000  0.3568846600000000  0.3568846600000000vasp-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     2     2     2 0.000 0.000 0.000